REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rau_1_A DATA FIRST_RESID 2 DATA SEQUENCE YEEWKIVKRE APILGNDQLI ENIWKXKRED SPYDIISLHK VNLIGGGNDA DATA SEQUENCE VLILPGTWSS GEQLVTISWN GVHYTIPDYR KSIVLYLARN GFNVYTIDYR DATA SEQUENCE THYVPPFLKD RQLSFTANWG WSTWISDIKE VVSFIKRDSG QERIYLAGES DATA SEQUENCE FGGIAALNYS SLYWKNDIKG LILLDGGPTK HGIRXXFYTP EVNSIEEXEA DATA SEQUENCE KGIYVIPSRG GPNNPIWSYA LANPDXPSPD PKYKSISDFL XDSLYVTGSA DATA SEQUENCE NPYDYPYSKK EDXFPILASF DPYWPYRLSL ERDLKFDYEG ILVPTIAFVS DATA SEQUENCE ERFGIQIFDS KILPSNSEII LLKGYGHLDV YTGENSEKDV NSVVLKWLSQ DATA SEQUENCE QR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.804 175.900 -0.160 0.000 1.272 2 Y CA 0.000 58.020 58.100 -0.133 0.000 1.940 2 Y CB 0.000 38.395 38.460 -0.108 0.000 1.050 3 E N 0.832 120.963 120.200 -0.115 0.000 2.197 3 E HA -0.028 4.323 4.350 0.001 0.000 0.205 3 E C 0.714 177.226 176.600 -0.147 0.000 1.029 3 E CA 1.582 57.918 56.400 -0.107 0.000 0.828 3 E CB -0.303 29.364 29.700 -0.056 0.000 0.737 3 E HN 0.804 nan 8.360 nan 0.000 0.464 4 E N -2.304 117.808 120.200 -0.147 0.000 2.263 4 E HA 0.412 4.763 4.350 0.001 0.000 0.264 4 E C -1.666 174.836 176.600 -0.164 0.000 0.923 4 E CA -0.854 55.487 56.400 -0.099 0.000 0.802 4 E CB 1.083 30.791 29.700 0.013 0.000 1.228 4 E HN 0.434 nan 8.360 nan 0.000 0.417 5 W N 2.346 123.651 121.300 0.008 0.000 2.287 5 W HA 0.420 5.081 4.660 0.001 0.000 0.313 5 W C 0.765 177.347 176.519 0.105 0.000 1.267 5 W CA -0.297 57.035 57.345 -0.021 0.000 1.201 5 W CB 0.839 30.171 29.460 -0.213 0.000 1.196 5 W HN 0.323 nan 8.180 nan 0.000 0.536 6 K N 4.135 124.758 120.400 0.372 0.000 2.292 6 K HA 0.415 4.736 4.320 0.001 0.000 0.257 6 K C -0.844 175.953 176.600 0.329 0.000 0.940 6 K CA -1.330 55.134 56.287 0.296 0.000 0.811 6 K CB 2.472 35.051 32.500 0.131 0.000 1.120 6 K HN 0.337 nan 8.250 nan 0.000 0.428 7 I N 3.532 124.254 120.570 0.253 0.000 2.556 7 I HA -0.101 4.070 4.170 0.001 0.000 0.284 7 I C 0.785 176.849 176.117 -0.088 0.000 1.114 7 I CA 0.292 61.550 61.300 -0.069 0.000 1.418 7 I CB 0.936 38.862 38.000 -0.125 0.000 1.394 7 I HN 0.577 nan 8.210 nan 0.000 0.552 8 V N 3.065 122.872 119.914 -0.178 0.000 3.572 8 V HA 0.434 4.555 4.120 0.001 0.000 0.260 8 V C 0.403 176.405 176.094 -0.153 0.000 1.324 8 V CA -0.001 62.229 62.300 -0.117 0.000 1.068 8 V CB -0.602 31.185 31.823 -0.060 0.000 0.837 8 V HN 0.700 nan 8.190 nan 0.000 0.450 9 K N 1.056 121.306 120.400 -0.249 0.000 2.535 9 K HA 0.565 4.885 4.320 0.001 0.000 0.250 9 K C -0.955 175.471 176.600 -0.290 0.000 0.948 9 K CA -0.582 55.576 56.287 -0.214 0.000 0.796 9 K CB 2.221 34.612 32.500 -0.182 0.000 1.216 9 K HN 0.306 nan 8.250 nan 0.000 0.432 10 R N 3.124 123.504 120.500 -0.200 0.000 2.393 10 R HA 0.155 4.496 4.340 0.001 0.000 0.315 10 R C -0.756 175.471 176.300 -0.122 0.000 0.952 10 R CA -0.188 55.799 56.100 -0.188 0.000 0.842 10 R CB 0.951 31.176 30.300 -0.126 0.000 1.163 10 R HN 0.753 nan 8.270 nan 0.000 0.450 11 E N 0.940 121.071 120.200 -0.115 0.000 2.269 11 E HA -0.221 4.129 4.350 0.001 0.000 0.223 11 E C -1.300 175.266 176.600 -0.058 0.000 1.244 11 E CA 1.117 57.476 56.400 -0.069 0.000 0.713 11 E CB -1.176 28.497 29.700 -0.044 0.000 1.178 11 E HN 0.639 nan 8.360 nan 0.000 0.370 12 A N 1.073 123.854 122.820 -0.064 0.000 2.252 12 A HA 0.529 4.850 4.320 0.001 0.000 0.309 12 A C -2.196 175.371 177.584 -0.028 0.000 1.285 12 A CA -1.448 50.562 52.037 -0.045 0.000 0.900 12 A CB 0.669 19.641 19.000 -0.047 0.000 1.157 12 A HN -0.146 nan 8.150 nan 0.000 0.536 13 P HA 0.085 nan 4.420 nan 0.000 0.266 13 P C -0.496 176.800 177.300 -0.005 0.000 1.195 13 P CA 0.418 63.508 63.100 -0.016 0.000 0.768 13 P CB 0.374 32.062 31.700 -0.019 0.000 0.838 14 I N 3.672 124.244 120.570 0.004 0.000 2.395 14 I HA 0.130 4.301 4.170 0.001 0.000 0.289 14 I C 0.966 177.092 176.117 0.016 0.000 1.023 14 I CA -0.960 60.354 61.300 0.023 0.000 1.350 14 I CB 0.493 38.514 38.000 0.034 0.000 1.409 14 I HN 0.249 nan 8.210 nan 0.000 0.507 15 L N 4.784 126.014 121.223 0.012 0.000 2.578 15 L HA 0.301 4.642 4.340 0.001 0.000 0.279 15 L C 1.065 177.943 176.870 0.014 0.000 1.227 15 L CA 0.164 54.998 54.840 -0.010 0.000 0.900 15 L CB -0.077 41.950 42.059 -0.053 0.000 1.144 15 L HN 0.965 nan 8.230 nan 0.000 0.496 16 G N 2.602 111.407 108.800 0.008 0.000 2.189 16 G HA2 -0.306 3.655 3.960 0.001 0.000 0.267 16 G HA3 -0.306 3.655 3.960 0.001 0.000 0.267 16 G C 0.285 175.210 174.900 0.042 0.000 0.975 16 G CA 0.411 45.526 45.100 0.026 0.000 0.644 16 G HN 0.875 nan 8.290 nan 0.000 0.537 17 N N 0.783 119.502 118.700 0.031 0.000 2.711 17 N HA 0.209 4.950 4.740 0.001 0.000 0.263 17 N C 0.111 175.620 175.510 -0.002 0.000 1.667 17 N CA 0.356 53.422 53.050 0.027 0.000 0.785 17 N CB 0.923 39.441 38.487 0.052 0.000 1.231 17 N HN 0.403 nan 8.380 nan 0.000 0.503 18 D N -0.559 119.834 120.400 -0.011 0.000 2.363 18 D HA -0.080 4.561 4.640 0.001 0.000 0.226 18 D C 1.146 177.428 176.300 -0.030 0.000 1.020 18 D CA 0.749 54.738 54.000 -0.019 0.000 0.892 18 D CB 0.412 41.202 40.800 -0.017 0.000 0.900 18 D HN 0.057 nan 8.370 nan 0.000 0.531 19 Q N -0.110 119.663 119.800 -0.045 0.000 2.451 19 Q HA 0.244 4.585 4.340 0.001 0.000 0.206 19 Q C 0.376 176.342 176.000 -0.055 0.000 0.947 19 Q CA 0.231 55.999 55.803 -0.058 0.000 0.937 19 Q CB 0.513 29.198 28.738 -0.087 0.000 1.025 19 Q HN 0.435 nan 8.270 nan 0.000 0.511 20 L N 0.433 121.630 121.223 -0.043 0.000 2.331 20 L HA 0.566 4.907 4.340 0.001 0.000 0.275 20 L C -0.254 176.604 176.870 -0.021 0.000 1.022 20 L CA -0.835 53.985 54.840 -0.032 0.000 0.812 20 L CB 1.867 43.915 42.059 -0.019 0.000 1.257 20 L HN -0.030 nan 8.230 nan 0.000 0.435 21 I N 1.386 121.943 120.570 -0.021 0.000 2.582 21 I HA 0.401 4.572 4.170 0.001 0.000 0.292 21 I C -1.026 175.076 176.117 -0.024 0.000 1.066 21 I CA -0.230 61.056 61.300 -0.023 0.000 1.053 21 I CB 2.412 40.395 38.000 -0.027 0.000 1.241 21 I HN 0.693 nan 8.210 nan 0.000 0.421 22 E N 6.407 126.590 120.200 -0.029 0.000 2.183 22 E HA 0.422 4.772 4.350 0.001 0.000 0.271 22 E C -1.410 175.123 176.600 -0.112 0.000 0.919 22 E CA -0.758 55.622 56.400 -0.034 0.000 0.781 22 E CB 1.356 31.062 29.700 0.010 0.000 1.140 22 E HN 0.629 nan 8.360 nan 0.000 0.402 23 N N 3.938 122.533 118.700 -0.176 0.000 2.269 23 N HA 0.471 5.212 4.740 0.001 0.000 0.304 23 N C -0.938 174.238 175.510 -0.556 0.000 1.072 23 N CA -0.433 52.348 53.050 -0.449 0.000 0.802 23 N CB 1.697 39.841 38.487 -0.571 0.000 1.348 23 N HN 0.419 nan 8.380 nan 0.000 0.484 24 I N 0.822 120.960 120.570 -0.720 0.000 2.533 24 I HA 0.467 4.638 4.170 0.001 0.000 0.290 24 I C -0.731 175.042 176.117 -0.573 0.000 1.056 24 I CA -0.727 60.237 61.300 -0.559 0.000 1.057 24 I CB 2.165 39.877 38.000 -0.480 0.000 1.240 24 I HN 0.244 nan 8.210 nan 0.000 0.423 25 W N 4.468 125.673 121.300 -0.158 0.000 2.781 25 W HA 0.578 5.239 4.660 0.002 0.000 0.345 25 W C -0.268 176.329 176.519 0.130 0.000 1.085 25 W CA -0.710 56.611 57.345 -0.039 0.000 1.198 25 W CB 2.586 31.930 29.460 -0.194 0.000 1.423 25 W HN 0.370 nan 8.180 nan 0.000 0.532 29 R N 1.379 121.756 120.500 -0.205 0.000 3.112 29 R HA 0.590 4.931 4.340 0.001 0.000 0.227 29 R C -0.430 175.822 176.300 -0.079 0.000 1.519 29 R CA -0.918 55.093 56.100 -0.149 0.000 1.051 29 R CB 0.474 30.684 30.300 -0.151 0.000 1.652 29 R HN 0.648 nan 8.270 nan 0.000 0.517 30 E N 0.980 121.166 120.200 -0.024 0.000 2.299 30 E HA 0.203 4.554 4.350 0.001 0.000 0.265 30 E C -0.404 176.252 176.600 0.093 0.000 0.911 30 E CA -0.389 56.020 56.400 0.015 0.000 0.789 30 E CB 1.651 31.357 29.700 0.011 0.000 1.246 30 E HN 0.554 nan 8.360 nan 0.000 0.427 31 D N -1.520 118.942 120.400 0.103 0.000 2.503 31 D HA 0.010 4.651 4.640 0.001 0.000 0.218 31 D C 0.347 176.651 176.300 0.007 0.000 1.183 31 D CA -0.183 53.840 54.000 0.039 0.000 0.827 31 D CB 0.119 40.943 40.800 0.039 0.000 1.034 31 D HN 0.166 nan 8.370 nan 0.000 0.510 32 S N -0.181 115.530 115.700 0.018 0.000 2.722 32 S HA 0.532 5.003 4.470 0.001 0.000 0.292 32 S C -1.865 172.612 174.600 -0.205 0.000 1.135 32 S CA -1.097 57.047 58.200 -0.094 0.000 1.003 32 S CB 2.239 65.375 63.200 -0.107 0.000 1.067 32 S HN -0.296 nan 8.310 nan 0.000 0.546 33 P HA -0.024 nan 4.420 nan 0.000 0.221 33 P C 0.162 177.147 177.300 -0.526 0.000 1.145 33 P CA 1.174 63.965 63.100 -0.514 0.000 0.795 33 P CB -0.188 31.071 31.700 -0.735 0.000 0.775 34 Y N -1.262 118.925 120.300 -0.189 0.000 2.466 34 Y HA 0.107 4.658 4.550 0.001 0.000 0.272 34 Y C 0.685 176.671 175.900 0.142 0.000 1.169 34 Y CA -0.353 57.722 58.100 -0.041 0.000 1.285 34 Y CB -0.749 37.597 38.460 -0.190 0.000 1.078 34 Y HN -0.082 nan 8.280 nan 0.000 0.523 35 D N 2.046 122.547 120.400 0.167 0.000 2.483 35 D HA 0.287 4.928 4.640 0.001 0.000 0.220 35 D C -0.195 176.050 176.300 -0.092 0.000 1.173 35 D CA 0.537 54.619 54.000 0.136 0.000 0.964 35 D CB 0.227 41.125 40.800 0.163 0.000 1.046 35 D HN 0.245 nan 8.370 nan 0.000 0.517 36 I N 2.298 122.753 120.570 -0.191 0.000 2.802 36 I HA 0.446 4.617 4.170 0.001 0.000 0.298 36 I C 0.018 175.920 176.117 -0.358 0.000 1.176 36 I CA -1.130 59.904 61.300 -0.444 0.000 1.025 36 I CB 2.528 39.963 38.000 -0.942 0.000 1.243 36 I HN 0.081 nan 8.210 nan 0.000 0.424 37 I N 1.181 121.587 120.570 -0.273 0.000 2.892 37 I HA 0.851 5.022 4.170 0.001 0.000 0.306 37 I C -0.549 175.645 176.117 0.130 0.000 1.078 37 I CA -0.413 60.874 61.300 -0.022 0.000 1.032 37 I CB 2.361 40.334 38.000 -0.047 0.000 1.229 37 I HN 0.614 nan 8.210 nan 0.000 0.435 38 S N 3.849 119.741 115.700 0.318 0.000 2.661 38 S HA 0.852 5.323 4.470 0.001 0.000 0.285 38 S C -1.194 173.586 174.600 0.300 0.000 1.138 38 S CA -0.796 57.632 58.200 0.381 0.000 0.855 38 S CB 2.208 65.613 63.200 0.342 0.000 1.136 38 S HN 0.835 nan 8.310 nan 0.000 0.484 39 L N 1.324 122.661 121.223 0.190 0.000 2.436 39 L HA 0.560 4.900 4.340 0.001 0.000 0.268 39 L C -1.405 175.560 176.870 0.157 0.000 0.974 39 L CA -0.215 54.673 54.840 0.080 0.000 0.826 39 L CB 1.578 43.400 42.059 -0.395 0.000 1.291 39 L HN 0.936 nan 8.230 nan 0.000 0.406 40 H N 3.713 122.865 119.070 0.137 0.000 2.469 40 H HA 0.431 4.988 4.556 0.001 0.000 0.342 40 H C -1.061 174.377 175.328 0.182 0.000 1.115 40 H CA -0.917 55.208 56.048 0.127 0.000 1.204 40 H CB 2.494 32.280 29.762 0.040 0.000 1.492 40 H HN 0.466 nan 8.280 nan 0.000 0.499 41 K N 2.575 123.124 120.400 0.248 0.000 2.270 41 K HA 0.462 4.783 4.320 0.001 0.000 0.255 41 K C -1.502 175.077 176.600 -0.035 0.000 0.936 41 K CA -0.669 55.623 56.287 0.008 0.000 0.809 41 K CB 1.615 34.179 32.500 0.106 0.000 1.131 41 K HN 0.293 nan 8.250 nan 0.000 0.427 42 V N 5.017 124.867 119.914 -0.106 0.000 2.588 42 V HA 0.491 4.612 4.120 0.001 0.000 0.304 42 V C -0.649 175.403 176.094 -0.070 0.000 1.042 42 V CA -0.872 61.398 62.300 -0.050 0.000 0.877 42 V CB 1.655 33.475 31.823 -0.005 0.000 0.996 42 V HN 1.041 nan 8.190 nan 0.000 0.425 43 N N 3.638 122.312 118.700 -0.044 0.000 2.825 43 N HA 0.453 5.194 4.740 0.001 0.000 0.253 43 N C -1.365 174.126 175.510 -0.031 0.000 1.426 43 N CA -0.888 52.141 53.050 -0.034 0.000 0.851 43 N CB 2.203 40.667 38.487 -0.038 0.000 1.470 43 N HN 0.426 nan 8.380 nan 0.000 0.517 44 L N 0.920 122.122 121.223 -0.036 0.000 2.461 44 L HA 0.254 4.595 4.340 0.001 0.000 0.272 44 L C 0.864 177.712 176.870 -0.038 0.000 1.197 44 L CA -0.500 54.312 54.840 -0.046 0.000 0.836 44 L CB 0.291 42.316 42.059 -0.056 0.000 1.105 44 L HN 0.473 nan 8.230 nan 0.000 0.477 45 I N 2.592 123.139 120.570 -0.039 0.000 2.826 45 I HA -0.111 4.060 4.170 0.001 0.000 0.295 45 I C 1.335 177.435 176.117 -0.030 0.000 1.213 45 I CA 1.374 62.656 61.300 -0.031 0.000 1.436 45 I CB 0.203 38.184 38.000 -0.032 0.000 1.348 45 I HN 0.953 nan 8.210 nan 0.000 0.570 46 G N 3.800 112.586 108.800 -0.022 0.000 2.176 46 G HA2 -0.035 3.926 3.960 0.001 0.000 0.253 46 G HA3 -0.035 3.926 3.960 0.001 0.000 0.253 46 G C 0.511 175.398 174.900 -0.021 0.000 0.979 46 G CA -0.044 45.043 45.100 -0.021 0.000 0.641 46 G HN 1.677 nan 8.290 nan 0.000 0.530 47 G N -1.760 107.027 108.800 -0.021 0.000 2.617 47 G HA2 0.572 4.533 3.960 0.001 0.000 0.686 47 G HA3 0.572 4.533 3.960 0.001 0.000 0.686 47 G C 0.368 175.250 174.900 -0.030 0.000 1.214 47 G CA 0.607 45.696 45.100 -0.018 0.000 0.796 47 G HN 2.059 nan 8.290 nan 0.000 0.654 48 G N -0.271 108.514 108.800 -0.025 0.000 2.932 48 G HA2 0.779 4.740 3.960 0.001 0.000 0.283 48 G HA3 0.779 4.740 3.960 0.001 0.000 0.283 48 G C -0.452 174.425 174.900 -0.037 0.000 1.336 48 G CA -0.555 44.523 45.100 -0.038 0.000 1.056 48 G HN 0.913 nan 8.290 nan 0.000 0.522 49 N N -0.630 118.026 118.700 -0.074 0.000 2.405 49 N HA 0.462 5.203 4.740 0.001 0.000 0.285 49 N C -0.557 174.950 175.510 -0.006 0.000 1.262 49 N CA -0.529 52.483 53.050 -0.065 0.000 0.773 49 N CB 2.324 40.733 38.487 -0.131 0.000 1.490 49 N HN 0.651 nan 8.380 nan 0.000 0.486 50 D N -0.427 120.014 120.400 0.068 0.000 3.635 50 D HA -0.219 4.422 4.640 0.001 0.000 0.258 50 D C -1.451 175.029 176.300 0.300 0.000 1.899 50 D CA 1.251 55.367 54.000 0.194 0.000 1.163 50 D CB -0.435 40.555 40.800 0.316 0.000 0.848 50 D HN 0.649 nan 8.370 nan 0.000 1.044 51 A N -0.201 122.864 122.820 0.409 0.000 2.480 51 A HA 0.545 4.866 4.320 0.001 0.000 0.289 51 A C -1.039 176.819 177.584 0.456 0.000 1.044 51 A CA -0.213 52.085 52.037 0.435 0.000 0.761 51 A CB 1.527 20.681 19.000 0.257 0.000 1.289 51 A HN 0.455 nan 8.150 nan 0.000 0.401 52 V N 2.970 123.155 119.914 0.451 0.000 2.487 52 V HA 0.605 4.726 4.120 0.001 0.000 0.298 52 V C -0.660 175.618 176.094 0.307 0.000 1.028 52 V CA -0.536 61.965 62.300 0.334 0.000 0.860 52 V CB 1.452 33.379 31.823 0.173 0.000 0.991 52 V HN 0.901 nan 8.190 nan 0.000 0.427 53 L N 6.913 128.263 121.223 0.211 0.000 2.313 53 L HA 0.685 5.025 4.340 0.001 0.000 0.283 53 L C -0.622 176.307 176.870 0.098 0.000 1.013 53 L CA 0.103 55.033 54.840 0.150 0.000 0.816 53 L CB 1.220 43.304 42.059 0.043 0.000 1.236 53 L HN 0.555 nan 8.230 nan 0.000 0.419 54 I N 6.293 126.909 120.570 0.078 0.000 2.362 54 I HA 0.304 4.475 4.170 0.001 0.000 0.289 54 I C -0.643 175.486 176.117 0.019 0.000 0.994 54 I CA -0.630 60.694 61.300 0.040 0.000 1.158 54 I CB 1.430 39.441 38.000 0.020 0.000 1.315 54 I HN 0.459 nan 8.210 nan 0.000 0.451 55 L N 8.233 129.487 121.223 0.050 0.000 2.260 55 L HA 0.384 4.724 4.340 0.001 0.000 0.289 55 L C -2.232 174.724 176.870 0.144 0.000 1.057 55 L CA -1.693 53.216 54.840 0.115 0.000 0.811 55 L CB 0.565 42.744 42.059 0.200 0.000 1.184 55 L HN 0.223 nan 8.230 nan 0.000 0.429 56 P HA 0.133 nan 4.420 nan 0.000 0.273 56 P C 0.094 177.636 177.300 0.404 0.000 1.250 56 P CA -0.267 62.918 63.100 0.143 0.000 0.793 56 P CB 0.698 32.424 31.700 0.044 0.000 1.011 57 G N -0.710 108.218 108.800 0.212 0.000 2.583 57 G HA2 0.350 4.310 3.960 0.001 0.000 0.280 57 G HA3 0.350 4.310 3.960 0.001 0.000 0.280 57 G C -0.728 174.075 174.900 -0.162 0.000 1.376 57 G CA -0.453 44.761 45.100 0.190 0.000 1.043 57 G HN 0.391 nan 8.290 nan 0.000 0.538 58 T N 1.015 115.165 114.554 -0.673 0.000 2.908 58 T HA 0.035 4.386 4.350 0.001 0.000 0.301 58 T C 0.249 174.324 174.700 -1.042 0.000 1.019 58 T CA 0.627 61.647 62.100 -1.800 0.000 1.152 58 T CB -0.063 67.655 68.868 -1.915 0.000 0.966 58 T HN 0.578 nan 8.240 nan 0.000 0.540 59 W N -0.252 120.624 121.300 -0.707 0.000 2.589 59 W HA -0.260 4.401 4.660 0.002 0.000 0.272 59 W C 0.818 177.353 176.519 0.028 0.000 1.060 59 W CA 0.613 57.815 57.345 -0.239 0.000 0.533 59 W CB -2.172 26.873 29.460 -0.692 0.000 2.084 59 W HN 0.678 nan 8.180 nan 0.000 1.371 60 S N 0.707 116.553 115.700 0.243 0.000 2.713 60 S HA 0.746 5.217 4.470 0.001 0.000 0.283 60 S C 0.353 175.094 174.600 0.235 0.000 1.161 60 S CA 0.586 58.972 58.200 0.310 0.000 0.999 60 S CB 1.817 65.137 63.200 0.200 0.000 1.039 60 S HN 0.286 nan 8.310 nan 0.000 0.548 61 S N 0.636 116.351 115.700 0.024 0.000 2.607 61 S HA 0.594 5.065 4.470 0.001 0.000 0.273 61 S C 0.912 175.330 174.600 -0.304 0.000 1.148 61 S CA -0.307 57.758 58.200 -0.225 0.000 0.833 61 S CB 0.826 63.698 63.200 -0.547 0.000 1.130 61 S HN 0.860 nan 8.310 nan 0.000 0.470 62 G N 0.419 108.983 108.800 -0.395 0.000 2.422 62 G HA2 -0.165 3.796 3.960 0.001 0.000 0.218 62 G HA3 -0.165 3.796 3.960 0.001 0.000 0.218 62 G C 1.013 175.486 174.900 -0.712 0.000 1.146 62 G CA 1.056 45.879 45.100 -0.461 0.000 0.769 62 G HN 0.902 nan 8.290 nan 0.000 0.547 63 E N -0.014 119.749 120.200 -0.728 0.000 2.070 63 E HA -0.276 4.075 4.350 0.001 0.000 0.197 63 E C 2.385 178.846 176.600 -0.232 0.000 1.004 63 E CA 1.482 57.615 56.400 -0.444 0.000 0.805 63 E CB -0.242 29.402 29.700 -0.093 0.000 0.744 63 E HN 0.609 nan 8.360 nan 0.000 0.451 64 Q N -0.220 119.472 119.800 -0.180 0.000 2.096 64 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 64 Q C 2.107 178.034 176.000 -0.122 0.000 0.982 64 Q CA 1.273 57.016 55.803 -0.101 0.000 0.850 64 Q CB 0.012 28.712 28.738 -0.063 0.000 0.901 64 Q HN 0.264 nan 8.270 nan 0.000 0.422 65 L N -0.603 120.522 121.223 -0.164 0.000 2.362 65 L HA -0.103 4.238 4.340 0.001 0.000 0.219 65 L C 1.834 178.644 176.870 -0.099 0.000 1.134 65 L CA 0.910 55.670 54.840 -0.133 0.000 0.807 65 L CB -0.160 41.813 42.059 -0.143 0.000 0.927 65 L HN 0.127 nan 8.230 nan 0.000 0.447 66 V N -2.014 117.827 119.914 -0.122 0.000 2.627 66 V HA 0.009 4.129 4.120 0.001 0.000 0.239 66 V C 1.807 177.900 176.094 -0.002 0.000 1.077 66 V CA 1.473 63.741 62.300 -0.054 0.000 1.103 66 V CB -0.263 31.526 31.823 -0.057 0.000 0.802 66 V HN 0.511 nan 8.190 nan 0.000 0.482 67 T N -2.703 111.851 114.554 -0.001 0.000 3.084 67 T HA 0.355 4.706 4.350 0.001 0.000 0.270 67 T C 0.648 175.383 174.700 0.059 0.000 1.008 67 T CA -0.137 62.002 62.100 0.066 0.000 0.900 67 T CB -0.182 68.767 68.868 0.136 0.000 1.084 67 T HN 0.284 nan 8.240 nan 0.000 0.538 68 I N 2.233 122.807 120.570 0.007 0.000 6.679 68 I HA -0.240 3.931 4.170 0.001 0.000 0.126 68 I C 0.162 176.323 176.117 0.073 0.000 1.811 68 I CA 0.463 61.770 61.300 0.011 0.000 2.117 68 I CB -2.658 35.351 38.000 0.016 0.000 3.492 68 I HN 0.644 nan 8.210 nan 0.000 0.193 69 S N 0.076 115.796 115.700 0.034 0.000 2.627 69 S HA 0.761 5.232 4.470 0.001 0.000 0.283 69 S C -1.347 173.372 174.600 0.197 0.000 1.127 69 S CA -0.848 57.364 58.200 0.020 0.000 0.863 69 S CB 2.760 65.693 63.200 -0.444 0.000 1.121 69 S HN 0.398 nan 8.310 nan 0.000 0.479 70 W N 2.185 123.519 121.300 0.057 0.000 2.587 70 W HA 0.533 5.194 4.660 0.001 0.000 0.324 70 W C -0.375 176.165 176.519 0.034 0.000 1.008 70 W CA -0.281 57.144 57.345 0.133 0.000 1.265 70 W CB 0.586 30.146 29.460 0.166 0.000 1.328 70 W HN 0.891 nan 8.180 nan 0.000 0.432 71 N N 4.202 122.640 118.700 -0.436 0.000 2.735 71 N HA -0.200 4.541 4.740 0.001 0.000 0.248 71 N C 0.920 176.317 175.510 -0.188 0.000 1.083 71 N CA 2.204 54.958 53.050 -0.494 0.000 0.703 71 N CB -1.267 36.654 38.487 -0.943 0.000 1.005 71 N HN 1.339 nan 8.380 nan 0.000 0.550 72 G N -2.363 106.364 108.800 -0.122 0.000 2.162 72 G HA2 -0.345 3.616 3.960 0.001 0.000 0.260 72 G HA3 -0.345 3.616 3.960 0.001 0.000 0.260 72 G C 0.092 174.953 174.900 -0.064 0.000 0.976 72 G CA 0.386 45.444 45.100 -0.070 0.000 0.655 72 G HN 0.489 nan 8.290 nan 0.000 0.533 73 V N 1.653 121.526 119.914 -0.068 0.000 2.408 73 V HA 0.466 4.587 4.120 0.001 0.000 0.267 73 V C 0.449 176.370 176.094 -0.288 0.000 1.047 73 V CA -0.503 61.755 62.300 -0.070 0.000 0.937 73 V CB 0.697 32.561 31.823 0.068 0.000 0.999 73 V HN 0.389 nan 8.190 nan 0.000 0.472 74 H N 3.923 122.859 119.070 -0.224 0.000 2.458 74 H HA 0.440 4.997 4.556 0.001 0.000 0.330 74 H C -0.470 174.636 175.328 -0.370 0.000 1.111 74 H CA -0.268 55.675 56.048 -0.175 0.000 1.245 74 H CB 1.251 30.973 29.762 -0.067 0.000 1.456 74 H HN 0.600 nan 8.280 nan 0.000 0.488 75 Y N 0.212 120.589 120.300 0.129 0.000 2.444 75 Y HA 0.218 4.769 4.550 0.001 0.000 0.252 75 Y C 1.007 176.945 175.900 0.064 0.000 1.091 75 Y CA 0.185 58.331 58.100 0.077 0.000 1.276 75 Y CB 1.331 39.809 38.460 0.030 0.000 1.170 75 Y HN 0.570 nan 8.280 nan 0.000 0.517 76 T N -0.791 113.876 114.554 0.188 0.000 2.693 76 T HA 0.500 4.850 4.350 0.001 0.000 0.304 76 T C -1.870 172.887 174.700 0.095 0.000 1.471 76 T CA -0.572 61.596 62.100 0.113 0.000 0.993 76 T CB 0.587 69.506 68.868 0.085 0.000 1.554 76 T HN -0.131 nan 8.240 nan 0.000 0.496 77 I N 3.409 124.013 120.570 0.056 0.000 2.312 77 I HA 0.377 4.548 4.170 0.001 0.000 0.290 77 I C -2.070 174.074 176.117 0.044 0.000 1.008 77 I CA -2.156 59.172 61.300 0.048 0.000 1.226 77 I CB 1.806 39.821 38.000 0.025 0.000 1.371 77 I HN 0.437 nan 8.210 nan 0.000 0.468 78 P HA 0.081 nan 4.420 nan 0.000 0.271 78 P C -0.980 176.351 177.300 0.051 0.000 1.216 78 P CA -0.159 62.969 63.100 0.047 0.000 0.776 78 P CB 0.646 32.383 31.700 0.061 0.000 0.881 79 D N 1.387 121.803 120.400 0.026 0.000 2.303 79 D HA 0.059 4.700 4.640 0.001 0.000 0.236 79 D C 0.841 177.145 176.300 0.006 0.000 1.068 79 D CA -0.675 53.330 54.000 0.008 0.000 0.830 79 D CB 0.637 41.403 40.800 -0.057 0.000 1.109 79 D HN 0.405 nan 8.370 nan 0.000 0.496 80 Y N 3.901 124.233 120.300 0.053 0.000 2.315 80 Y HA -0.094 4.457 4.550 0.001 0.000 0.288 80 Y C 1.672 177.668 175.900 0.159 0.000 1.154 80 Y CA 1.089 59.243 58.100 0.091 0.000 1.229 80 Y CB -0.217 38.288 38.460 0.075 0.000 0.980 80 Y HN 0.284 nan 8.280 nan 0.000 0.540 81 R N 0.813 120.857 120.500 -0.760 0.000 2.148 81 R HA -0.027 4.314 4.340 0.001 0.000 0.227 81 R C 1.419 177.586 176.300 -0.221 0.000 1.103 81 R CA 1.547 57.355 56.100 -0.486 0.000 0.983 81 R CB -0.146 29.858 30.300 -0.493 0.000 0.874 81 R HN 0.408 nan 8.270 nan 0.000 0.451 82 K N -0.301 120.003 120.400 -0.160 0.000 2.372 82 K HA 0.123 4.444 4.320 0.001 0.000 0.200 82 K C -0.027 176.534 176.600 -0.066 0.000 1.022 82 K CA -0.044 56.174 56.287 -0.115 0.000 1.125 82 K CB 1.159 33.598 32.500 -0.102 0.000 0.855 82 K HN -0.123 nan 8.250 nan 0.000 0.524 83 S N 0.931 116.620 115.700 -0.018 0.000 2.756 83 S HA 0.199 4.670 4.470 0.001 0.000 0.303 83 S C 0.547 175.187 174.600 0.066 0.000 1.135 83 S CA -0.665 57.548 58.200 0.022 0.000 1.066 83 S CB 0.797 64.024 63.200 0.045 0.000 1.008 83 S HN 0.157 nan 8.310 nan 0.000 0.482 84 I N 6.316 126.899 120.570 0.023 0.000 2.208 84 I HA -0.098 4.073 4.170 0.001 0.000 0.245 84 I C 1.927 178.102 176.117 0.097 0.000 1.097 84 I CA 1.745 63.067 61.300 0.036 0.000 1.363 84 I CB -0.335 37.650 38.000 -0.025 0.000 1.051 84 I HN 0.621 nan 8.210 nan 0.000 0.413 85 V N 0.571 120.524 119.914 0.064 0.000 2.261 85 V HA -0.295 3.826 4.120 0.001 0.000 0.246 85 V C 2.519 178.673 176.094 0.100 0.000 1.047 85 V CA 2.199 64.536 62.300 0.063 0.000 1.015 85 V CB -0.667 31.170 31.823 0.023 0.000 0.642 85 V HN 0.402 nan 8.190 nan 0.000 0.446 86 L N -1.503 119.795 121.223 0.125 0.000 2.093 86 L HA -0.197 4.144 4.340 0.001 0.000 0.208 86 L C 2.494 179.501 176.870 0.227 0.000 1.085 86 L CA 1.956 56.891 54.840 0.158 0.000 0.755 86 L CB -0.761 41.406 42.059 0.181 0.000 0.904 86 L HN 0.386 nan 8.230 nan 0.000 0.435 87 Y N 0.999 121.404 120.300 0.174 0.000 2.145 87 Y HA -0.243 4.308 4.550 0.001 0.000 0.286 87 Y C 2.421 178.411 175.900 0.150 0.000 1.145 87 Y CA 1.608 59.843 58.100 0.225 0.000 1.148 87 Y CB -0.137 38.405 38.460 0.136 0.000 0.981 87 Y HN -0.022 nan 8.280 nan 0.000 0.507 88 L N -0.595 120.774 121.223 0.242 0.000 2.093 88 L HA -0.197 4.144 4.340 0.001 0.000 0.208 88 L C 2.752 179.722 176.870 0.167 0.000 1.085 88 L CA 1.037 55.972 54.840 0.158 0.000 0.755 88 L CB -0.982 41.112 42.059 0.058 0.000 0.904 88 L HN 0.326 nan 8.230 nan 0.000 0.435 89 A N -0.231 122.656 122.820 0.112 0.000 1.902 89 A HA -0.172 4.149 4.320 0.001 0.000 0.217 89 A C 2.355 179.939 177.584 -0.001 0.000 1.181 89 A CA 1.173 53.251 52.037 0.070 0.000 0.623 89 A CB -0.383 18.639 19.000 0.036 0.000 0.818 89 A HN 0.219 nan 8.150 nan 0.000 0.443 90 R N 0.355 120.816 120.500 -0.065 0.000 2.152 90 R HA -0.031 4.310 4.340 0.001 0.000 0.232 90 R C 0.535 176.737 176.300 -0.164 0.000 1.117 90 R CA 0.964 56.957 56.100 -0.179 0.000 0.981 90 R CB -0.624 29.457 30.300 -0.364 0.000 0.870 90 R HN 0.555 nan 8.270 nan 0.000 0.451 91 N N -0.309 118.319 118.700 -0.120 0.000 2.276 91 N HA 0.045 4.785 4.740 0.001 0.000 0.212 91 N C 0.583 176.104 175.510 0.018 0.000 1.127 91 N CA 0.776 53.787 53.050 -0.065 0.000 0.834 91 N CB 1.126 39.551 38.487 -0.105 0.000 1.014 91 N HN 0.371 nan 8.380 nan 0.000 0.491 92 G N 0.362 109.156 108.800 -0.010 0.000 2.179 92 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 92 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 92 G C -0.127 174.674 174.900 -0.166 0.000 0.990 92 G CA -0.532 44.502 45.100 -0.110 0.000 0.646 92 G HN 0.212 nan 8.290 nan 0.000 0.517 93 F N 1.558 121.507 119.950 -0.002 0.000 2.375 93 F HA 0.505 5.033 4.527 0.001 0.000 0.333 93 F C 0.771 176.575 175.800 0.007 0.000 1.104 93 F CA -0.926 57.094 58.000 0.032 0.000 1.149 93 F CB 0.774 39.811 39.000 0.062 0.000 1.190 93 F HN -0.124 nan 8.300 nan 0.000 0.533 94 N N 1.960 120.781 118.700 0.203 0.000 2.411 94 N HA 0.264 5.005 4.740 0.001 0.000 0.259 94 N C -0.988 174.556 175.510 0.057 0.000 1.103 94 N CA 0.005 53.080 53.050 0.040 0.000 0.954 94 N CB 1.301 39.824 38.487 0.061 0.000 1.085 94 N HN 0.186 nan 8.380 nan 0.000 0.485 95 V N 3.623 123.475 119.914 -0.102 0.000 2.495 95 V HA 0.462 4.583 4.120 0.001 0.000 0.298 95 V C -0.808 175.198 176.094 -0.146 0.000 1.031 95 V CA -0.734 61.565 62.300 -0.001 0.000 0.871 95 V CB 0.809 32.664 31.823 0.053 0.000 0.988 95 V HN 0.445 nan 8.190 nan 0.000 0.432 96 Y N 1.588 121.946 120.300 0.097 0.000 2.536 96 Y HA 0.775 5.326 4.550 0.001 0.000 0.347 96 Y C 0.507 176.433 175.900 0.043 0.000 1.000 96 Y CA -0.730 57.422 58.100 0.087 0.000 1.051 96 Y CB 2.550 41.049 38.460 0.065 0.000 1.259 96 Y HN 0.751 nan 8.280 nan 0.000 0.468 97 T N -0.245 114.429 114.554 0.200 0.000 2.883 97 T HA 0.732 5.083 4.350 0.001 0.000 0.296 97 T C -1.399 173.334 174.700 0.055 0.000 1.117 97 T CA -0.772 61.362 62.100 0.058 0.000 1.006 97 T CB 1.965 70.796 68.868 -0.062 0.000 1.191 97 T HN 0.691 nan 8.240 nan 0.000 0.508 98 I N 0.824 121.347 120.570 -0.079 0.000 2.509 98 I HA 0.437 4.608 4.170 0.001 0.000 0.293 98 I C -1.311 174.638 176.117 -0.279 0.000 1.020 98 I CA -0.886 60.343 61.300 -0.119 0.000 1.088 98 I CB 1.581 39.477 38.000 -0.174 0.000 1.267 98 I HN 0.655 nan 8.210 nan 0.000 0.430 99 D N 7.668 128.016 120.400 -0.087 0.000 2.347 99 D HA 0.202 4.842 4.640 0.001 0.000 0.235 99 D C -0.599 175.686 176.300 -0.027 0.000 1.149 99 D CA 0.151 54.098 54.000 -0.088 0.000 0.850 99 D CB 0.731 41.624 40.800 0.156 0.000 1.061 99 D HN 0.265 nan 8.370 nan 0.000 0.487 100 Y N 0.925 121.220 120.300 -0.007 0.000 2.258 100 Y HA 0.068 4.619 4.550 0.001 0.000 0.345 100 Y C 2.183 177.999 175.900 -0.140 0.000 1.303 100 Y CA -0.383 57.554 58.100 -0.271 0.000 1.537 100 Y CB 0.474 38.752 38.460 -0.303 0.000 1.383 100 Y HN 0.217 nan 8.280 nan 0.000 0.606 101 R N -0.567 119.745 120.500 -0.314 0.000 2.159 101 R HA -0.142 4.199 4.340 0.001 0.000 0.237 101 R C 1.884 178.307 176.300 0.204 0.000 1.131 101 R CA 1.692 57.655 56.100 -0.229 0.000 0.982 101 R CB -0.752 28.919 30.300 -1.048 0.000 0.868 101 R HN 0.884 nan 8.270 nan 0.000 0.453 102 T N -2.077 112.653 114.554 0.294 0.000 2.897 102 T HA -0.213 4.138 4.350 0.001 0.000 0.271 102 T C 1.563 176.591 174.700 0.547 0.000 1.084 102 T CA 1.487 63.937 62.100 0.583 0.000 1.123 102 T CB -0.376 68.842 68.868 0.584 0.000 0.865 102 T HN 0.287 nan 8.240 nan 0.000 0.496 103 H N 0.029 119.267 119.070 0.280 0.000 2.556 103 H HA 0.198 4.755 4.556 0.001 0.000 0.268 103 H C 0.268 175.368 175.328 -0.380 0.000 0.996 103 H CA -0.055 56.000 56.048 0.012 0.000 1.157 103 H CB -0.295 29.386 29.762 -0.135 0.000 1.355 103 H HN 0.573 nan 8.280 nan 0.000 0.597 104 Y N -1.619 118.827 120.300 0.244 0.000 2.527 104 Y HA 0.236 4.787 4.550 0.001 0.000 0.247 104 Y C 0.302 176.368 175.900 0.278 0.000 1.138 104 Y CA -0.304 57.907 58.100 0.184 0.000 1.228 104 Y CB 0.815 39.397 38.460 0.203 0.000 1.252 104 Y HN -0.134 nan 8.280 nan 0.000 0.531 105 V N 3.947 124.096 119.914 0.392 0.000 2.488 105 V HA 0.178 4.299 4.120 0.001 0.000 0.277 105 V C -2.097 174.094 176.094 0.162 0.000 1.046 105 V CA -2.022 60.440 62.300 0.271 0.000 0.986 105 V CB 0.572 32.657 31.823 0.436 0.000 0.989 105 V HN 0.001 nan 8.190 nan 0.000 0.475 106 P HA 0.168 nan 4.420 nan 0.000 0.271 106 P C -1.950 175.250 177.300 -0.166 0.000 1.216 106 P CA -1.435 61.535 63.100 -0.216 0.000 0.776 106 P CB 0.204 31.425 31.700 -0.799 0.000 0.881 107 P HA -0.093 nan 4.420 nan 0.000 0.229 107 P C 0.770 178.124 177.300 0.090 0.000 1.160 107 P CA 1.098 64.208 63.100 0.015 0.000 0.777 107 P CB -0.229 31.475 31.700 0.007 0.000 0.814 108 F N -1.583 118.492 119.950 0.209 0.000 2.776 108 F HA 0.301 4.829 4.527 0.002 0.000 0.300 108 F C 0.900 176.805 175.800 0.174 0.000 1.116 108 F CA -0.916 57.186 58.000 0.169 0.000 1.375 108 F CB -1.346 37.731 39.000 0.129 0.000 1.109 108 F HN -0.326 nan 8.300 nan 0.000 0.585 109 L N 2.448 123.599 121.223 -0.119 0.000 2.452 109 L HA 0.353 4.694 4.340 0.001 0.000 0.267 109 L C 0.200 177.083 176.870 0.020 0.000 1.188 109 L CA -0.360 54.472 54.840 -0.013 0.000 0.821 109 L CB 0.854 42.833 42.059 -0.133 0.000 1.102 109 L HN 0.185 nan 8.230 nan 0.000 0.470 110 K N -0.462 119.944 120.400 0.011 0.000 2.536 110 K HA 0.479 4.800 4.320 0.001 0.000 0.269 110 K C -0.645 175.938 176.600 -0.028 0.000 0.965 110 K CA -0.773 55.504 56.287 -0.016 0.000 0.860 110 K CB 1.900 34.438 32.500 0.063 0.000 1.423 110 K HN 0.809 nan 8.250 nan 0.000 0.438 111 D N 0.621 120.999 120.400 -0.037 0.000 3.771 111 D HA -0.247 4.393 4.640 0.001 0.000 0.145 111 D C 1.230 177.566 176.300 0.060 0.000 0.892 111 D CA 2.162 56.166 54.000 0.005 0.000 1.080 111 D CB -0.652 40.161 40.800 0.021 0.000 0.498 111 D HN 0.740 nan 8.370 nan 0.000 0.499 112 R N 0.792 121.343 120.500 0.084 0.000 2.307 112 R HA 0.023 4.364 4.340 0.001 0.000 0.199 112 R C 2.130 178.430 176.300 -0.001 0.000 1.000 112 R CA 0.574 56.750 56.100 0.126 0.000 1.023 112 R CB -0.145 30.226 30.300 0.120 0.000 0.908 112 R HN 0.444 nan 8.270 nan 0.000 0.473 113 Q N 0.262 120.062 119.800 0.000 0.000 2.437 113 Q HA -0.071 4.270 4.340 0.001 0.000 0.210 113 Q C 1.073 177.039 176.000 -0.057 0.000 0.972 113 Q CA 0.827 56.642 55.803 0.020 0.000 0.903 113 Q CB 0.140 28.914 28.738 0.059 0.000 0.967 113 Q HN 0.343 nan 8.270 nan 0.000 0.486 114 L N 0.305 121.355 121.223 -0.288 0.000 2.653 114 L HA 0.063 4.404 4.340 0.001 0.000 0.231 114 L C 1.859 178.058 176.870 -1.118 0.000 1.153 114 L CA -0.050 54.338 54.840 -0.755 0.000 0.933 114 L CB 0.161 41.859 42.059 -0.601 0.000 1.175 114 L HN 0.143 nan 8.230 nan 0.000 0.473 115 S N 0.179 115.293 115.700 -0.976 0.000 2.474 115 S HA -0.206 4.265 4.470 0.001 0.000 0.235 115 S C 1.832 175.896 174.600 -0.892 0.000 0.997 115 S CA 0.658 57.982 58.200 -1.460 0.000 0.949 115 S CB -0.690 62.007 63.200 -0.839 0.000 0.766 115 S HN 0.571 nan 8.310 nan 0.000 0.517 116 F N 3.132 122.763 119.950 -0.531 0.000 2.408 116 F HA 0.086 4.614 4.527 0.001 0.000 0.300 116 F C 2.092 177.467 175.800 -0.707 0.000 1.090 116 F CA 0.912 58.667 58.000 -0.407 0.000 1.427 116 F CB -1.606 37.283 39.000 -0.185 0.000 1.070 116 F HN 0.307 nan 8.300 nan 0.000 0.549 117 T N -2.676 111.005 114.554 -1.454 0.000 3.129 117 T HA 0.405 4.755 4.350 0.001 0.000 0.251 117 T C 1.878 176.139 174.700 -0.731 0.000 1.117 117 T CA 0.340 61.476 62.100 -1.606 0.000 1.034 117 T CB -0.351 67.633 68.868 -1.472 0.000 0.968 117 T HN 0.354 nan 8.240 nan 0.000 0.526 118 A N 3.399 125.915 122.820 -0.507 0.000 1.978 118 A HA -0.159 4.162 4.320 0.001 0.000 0.220 118 A C 2.189 179.749 177.584 -0.040 0.000 1.170 118 A CA 1.708 53.658 52.037 -0.146 0.000 0.636 118 A CB -0.736 18.201 19.000 -0.105 0.000 0.810 118 A HN 0.743 nan 8.150 nan 0.000 0.448 119 N N -1.930 116.757 118.700 -0.021 0.000 2.467 119 N HA -0.071 4.670 4.740 0.001 0.000 0.184 119 N C -0.227 175.467 175.510 0.306 0.000 1.106 119 N CA 0.154 53.291 53.050 0.146 0.000 0.892 119 N CB -0.428 38.181 38.487 0.204 0.000 0.969 119 N HN 0.541 nan 8.380 nan 0.000 0.454 120 W N 2.273 123.537 121.300 -0.059 0.000 1.664 120 W HA 0.613 5.274 4.660 0.001 0.000 0.428 120 W C 0.874 177.162 176.519 -0.385 0.000 0.726 120 W CA -1.330 55.953 57.345 -0.104 0.000 1.774 120 W CB -0.423 28.947 29.460 -0.149 0.000 1.801 120 W HN 0.014 nan 8.180 nan 0.000 0.243 121 G N -0.405 108.387 108.800 -0.013 0.000 2.828 121 G HA2 0.265 4.226 3.960 0.001 0.000 0.244 121 G HA3 0.265 4.226 3.960 0.001 0.000 0.244 121 G C 0.136 174.979 174.900 -0.095 0.000 1.365 121 G CA -0.666 44.344 45.100 -0.149 0.000 1.041 121 G HN 0.312 nan 8.290 nan 0.000 0.560 122 W N 0.234 121.635 121.300 0.168 0.000 2.381 122 W HA -0.064 4.597 4.660 0.002 0.000 0.301 122 W C 3.196 179.918 176.519 0.338 0.000 1.205 122 W CA 1.862 59.385 57.345 0.296 0.000 1.285 122 W CB 0.012 29.718 29.460 0.410 0.000 1.133 122 W HN 0.516 nan 8.180 nan 0.000 0.521 123 S N -1.073 114.918 115.700 0.485 0.000 2.382 123 S HA -0.181 4.290 4.470 0.001 0.000 0.228 123 S C 1.596 176.399 174.600 0.339 0.000 1.027 123 S CA 1.739 60.165 58.200 0.376 0.000 0.991 123 S CB -1.062 62.292 63.200 0.257 0.000 0.823 123 S HN 0.162 nan 8.310 nan 0.000 0.469 124 T N 0.824 115.568 114.554 0.317 0.000 2.674 124 T HA -0.066 4.285 4.350 0.001 0.000 0.265 124 T C 1.393 176.283 174.700 0.318 0.000 1.039 124 T CA 1.224 63.492 62.100 0.281 0.000 1.150 124 T CB -0.529 68.512 68.868 0.288 0.000 0.864 124 T HN 0.524 nan 8.240 nan 0.000 0.427 125 W N 1.086 122.403 121.300 0.028 0.000 2.355 125 W HA -0.059 4.602 4.660 0.001 0.000 0.309 125 W C 2.200 178.870 176.519 0.251 0.000 1.206 125 W CA 0.618 57.990 57.345 0.046 0.000 1.284 125 W CB -0.378 29.032 29.460 -0.083 0.000 1.145 125 W HN 0.254 nan 8.180 nan 0.000 0.502 126 I N 0.724 121.655 120.570 0.602 0.000 2.226 126 I HA -0.368 3.803 4.170 0.001 0.000 0.245 126 I C 2.644 179.035 176.117 0.457 0.000 1.100 126 I CA 1.820 63.484 61.300 0.606 0.000 1.374 126 I CB -0.696 37.695 38.000 0.652 0.000 1.057 126 I HN -0.082 nan 8.210 nan 0.000 0.413 127 S N 0.226 116.125 115.700 0.331 0.000 2.382 127 S HA -0.193 4.278 4.470 0.001 0.000 0.228 127 S C 1.616 176.303 174.600 0.146 0.000 1.027 127 S CA 1.362 59.694 58.200 0.220 0.000 0.991 127 S CB -0.377 62.922 63.200 0.164 0.000 0.823 127 S HN 0.363 nan 8.310 nan 0.000 0.469 128 D N 1.853 122.311 120.400 0.098 0.000 2.103 128 D HA 0.095 4.736 4.640 0.001 0.000 0.199 128 D C 1.968 178.317 176.300 0.082 0.000 0.978 128 D CA 1.053 55.066 54.000 0.020 0.000 0.829 128 D CB -0.441 40.274 40.800 -0.142 0.000 0.981 128 D HN 0.458 nan 8.370 nan 0.000 0.464 129 I N 0.802 121.441 120.570 0.116 0.000 2.208 129 I HA -0.289 3.882 4.170 0.001 0.000 0.245 129 I C 2.301 178.416 176.117 -0.003 0.000 1.097 129 I CA 0.979 62.299 61.300 0.033 0.000 1.363 129 I CB -0.176 37.826 38.000 0.003 0.000 1.051 129 I HN -0.071 nan 8.210 nan 0.000 0.413 130 K N 1.308 121.818 120.400 0.183 0.000 2.032 130 K HA -0.220 4.101 4.320 0.001 0.000 0.209 130 K C 1.952 178.606 176.600 0.090 0.000 1.048 130 K CA 1.647 58.024 56.287 0.150 0.000 0.927 130 K CB -0.241 32.308 32.500 0.081 0.000 0.712 130 K HN 0.179 nan 8.250 nan 0.000 0.441 131 E N 0.118 120.399 120.200 0.135 0.000 2.085 131 E HA -0.136 4.215 4.350 0.001 0.000 0.194 131 E C 2.125 178.931 176.600 0.343 0.000 0.994 131 E CA 1.314 57.857 56.400 0.237 0.000 0.801 131 E CB -0.405 29.419 29.700 0.206 0.000 0.743 131 E HN 0.185 nan 8.360 nan 0.000 0.453 132 V N 0.881 120.929 119.914 0.223 0.000 2.307 132 V HA -0.197 3.924 4.120 0.001 0.000 0.245 132 V C 2.568 178.600 176.094 -0.104 0.000 1.045 132 V CA 1.208 63.507 62.300 -0.002 0.000 1.024 132 V CB -0.438 31.358 31.823 -0.046 0.000 0.651 132 V HN 0.059 nan 8.190 nan 0.000 0.449 133 V N 1.085 120.944 119.914 -0.092 0.000 2.332 133 V HA -0.250 3.871 4.120 0.001 0.000 0.248 133 V C 2.715 178.754 176.094 -0.092 0.000 1.055 133 V CA 2.386 64.612 62.300 -0.122 0.000 1.038 133 V CB -0.871 30.895 31.823 -0.094 0.000 0.651 133 V HN 0.777 nan 8.190 nan 0.000 0.450 134 S N -0.106 115.581 115.700 -0.023 0.000 2.383 134 S HA -0.234 4.237 4.470 0.001 0.000 0.227 134 S C 1.959 176.518 174.600 -0.068 0.000 1.026 134 S CA 1.599 59.784 58.200 -0.024 0.000 0.981 134 S CB -0.831 62.386 63.200 0.028 0.000 0.818 134 S HN 0.527 nan 8.310 nan 0.000 0.472 135 F N 2.423 122.245 119.950 -0.214 0.000 2.102 135 F HA 0.052 4.580 4.527 0.001 0.000 0.298 135 F C 2.001 177.519 175.800 -0.470 0.000 1.105 135 F CA 1.257 59.014 58.000 -0.405 0.000 1.239 135 F CB -0.339 38.176 39.000 -0.809 0.000 0.991 135 F HN 0.131 nan 8.300 nan 0.000 0.474 136 I N 0.358 120.719 120.570 -0.349 0.000 2.208 136 I HA -0.347 3.824 4.170 0.001 0.000 0.245 136 I C 2.325 178.206 176.117 -0.393 0.000 1.097 136 I CA 1.536 62.499 61.300 -0.562 0.000 1.363 136 I CB -0.541 37.039 38.000 -0.700 0.000 1.051 136 I HN 0.144 nan 8.210 nan 0.000 0.413 137 K N 0.274 120.511 120.400 -0.273 0.000 2.063 137 K HA -0.233 4.088 4.320 0.001 0.000 0.208 137 K C 2.302 178.780 176.600 -0.203 0.000 1.048 137 K CA 1.434 57.610 56.287 -0.184 0.000 0.928 137 K CB -0.246 32.179 32.500 -0.126 0.000 0.713 137 K HN 0.260 nan 8.250 nan 0.000 0.442 138 R N 1.101 121.430 120.500 -0.285 0.000 2.062 138 R HA -0.147 4.193 4.340 0.001 0.000 0.229 138 R C 1.874 177.973 176.300 -0.335 0.000 1.128 138 R CA 1.922 57.846 56.100 -0.294 0.000 0.960 138 R CB -0.176 29.922 30.300 -0.337 0.000 0.855 138 R HN 0.118 nan 8.270 nan 0.000 0.432 139 D N -0.388 119.704 120.400 -0.513 0.000 2.117 139 D HA -0.140 4.501 4.640 0.001 0.000 0.197 139 D C 1.774 178.010 176.300 -0.105 0.000 0.987 139 D CA 1.895 55.667 54.000 -0.381 0.000 0.829 139 D CB 0.078 40.580 40.800 -0.496 0.000 0.961 139 D HN 0.317 nan 8.370 nan 0.000 0.460 140 S N -1.803 113.861 115.700 -0.060 0.000 2.503 140 S HA 0.241 4.712 4.470 0.001 0.000 0.217 140 S C 1.894 176.493 174.600 -0.001 0.000 0.999 140 S CA 0.641 58.870 58.200 0.049 0.000 0.914 140 S CB 0.308 63.577 63.200 0.114 0.000 0.782 140 S HN 0.474 nan 8.310 nan 0.000 0.520 141 G N 0.794 109.561 108.800 -0.054 0.000 2.162 141 G HA2 -0.218 3.743 3.960 0.001 0.000 0.260 141 G HA3 -0.218 3.743 3.960 0.001 0.000 0.260 141 G C -0.123 174.755 174.900 -0.036 0.000 0.976 141 G CA 0.194 45.266 45.100 -0.048 0.000 0.655 141 G HN 0.539 nan 8.290 nan 0.000 0.533 142 Q N -0.233 119.547 119.800 -0.033 0.000 2.261 142 Q HA 0.471 4.812 4.340 0.001 0.000 0.252 142 Q C 1.070 177.045 176.000 -0.043 0.000 0.915 142 Q CA -0.323 55.464 55.803 -0.027 0.000 0.915 142 Q CB 1.428 30.161 28.738 -0.008 0.000 1.204 142 Q HN 0.355 nan 8.270 nan 0.000 0.421 143 E N 1.372 121.551 120.200 -0.035 0.000 2.158 143 E HA -0.016 4.335 4.350 0.001 0.000 0.191 143 E C -0.005 176.580 176.600 -0.025 0.000 0.982 143 E CA 1.099 57.480 56.400 -0.032 0.000 0.823 143 E CB 0.387 30.073 29.700 -0.024 0.000 0.766 143 E HN 0.303 nan 8.360 nan 0.000 0.468 144 R N -0.206 120.275 120.500 -0.032 0.000 2.795 144 R HA 0.573 4.914 4.340 0.001 0.000 0.275 144 R C -0.532 175.723 176.300 -0.075 0.000 0.981 144 R CA -0.697 55.388 56.100 -0.025 0.000 0.917 144 R CB 2.060 32.357 30.300 -0.006 0.000 1.202 144 R HN 0.028 nan 8.270 nan 0.000 0.469 145 I N -2.092 118.445 120.570 -0.055 0.000 3.067 145 I HA 0.522 4.693 4.170 0.001 0.000 0.312 145 I C -1.137 174.928 176.117 -0.087 0.000 1.073 145 I CA -1.166 60.090 61.300 -0.073 0.000 1.016 145 I CB 1.535 39.538 38.000 0.006 0.000 1.227 145 I HN 0.396 nan 8.210 nan 0.000 0.456 146 Y N 3.048 123.443 120.300 0.158 0.000 2.316 146 Y HA 0.554 5.105 4.550 0.001 0.000 0.331 146 Y C -0.290 175.690 175.900 0.134 0.000 1.083 146 Y CA -0.406 57.799 58.100 0.175 0.000 1.206 146 Y CB 1.254 39.826 38.460 0.185 0.000 1.195 146 Y HN 0.389 nan 8.280 nan 0.000 0.497 147 L N 3.706 125.096 121.223 0.278 0.000 2.349 147 L HA 0.861 5.202 4.340 0.001 0.000 0.278 147 L C -0.674 176.275 176.870 0.131 0.000 0.996 147 L CA -0.647 54.292 54.840 0.166 0.000 0.825 147 L CB 0.950 43.093 42.059 0.140 0.000 1.243 147 L HN 0.667 nan 8.230 nan 0.000 0.412 148 A N 3.102 125.977 122.820 0.092 0.000 2.356 148 A HA 0.974 5.295 4.320 0.001 0.000 0.323 148 A C -0.317 177.292 177.584 0.041 0.000 1.119 148 A CA -0.059 52.007 52.037 0.049 0.000 0.790 148 A CB 1.558 20.577 19.000 0.032 0.000 1.273 148 A HN 0.930 nan 8.150 nan 0.000 0.452 149 G N 0.326 109.140 108.800 0.024 0.000 2.740 149 G HA2 0.568 4.529 3.960 0.001 0.000 0.296 149 G HA3 0.568 4.529 3.960 0.001 0.000 0.296 149 G C -1.329 173.591 174.900 0.033 0.000 1.439 149 G CA -0.501 44.618 45.100 0.031 0.000 1.066 149 G HN 0.660 nan 8.290 nan 0.000 0.527 150 E N 1.981 122.200 120.200 0.033 0.000 2.133 150 E HA 0.527 4.878 4.350 0.001 0.000 0.274 150 E C 0.481 177.141 176.600 0.101 0.000 0.930 150 E CA -0.103 56.305 56.400 0.013 0.000 0.770 150 E CB 1.888 31.387 29.700 -0.334 0.000 1.104 150 E HN 0.601 nan 8.360 nan 0.000 0.403 151 S N 2.461 118.317 115.700 0.259 0.000 4.116 151 S HA -0.366 4.104 4.470 0.001 0.000 0.623 151 S C 0.963 175.733 174.600 0.284 0.000 1.933 151 S CA 1.393 59.856 58.200 0.437 0.000 4.224 151 S CB -1.220 62.318 63.200 0.563 0.000 0.208 151 S HN 0.761 nan 8.310 nan 0.000 0.527 152 F N 2.646 122.706 119.950 0.182 0.000 2.115 152 F HA -0.036 4.492 4.527 0.002 0.000 0.300 152 F C 2.179 178.112 175.800 0.221 0.000 1.092 152 F CA 2.842 60.936 58.000 0.157 0.000 1.245 152 F CB -1.091 37.905 39.000 -0.006 0.000 0.995 152 F HN 0.478 nan 8.300 nan 0.000 0.481 153 G N -0.536 108.350 108.800 0.143 0.000 2.462 153 G HA2 -0.181 3.780 3.960 0.001 0.000 0.220 153 G HA3 -0.181 3.780 3.960 0.001 0.000 0.220 153 G C 1.863 176.744 174.900 -0.033 0.000 1.121 153 G CA 0.657 45.811 45.100 0.090 0.000 0.758 153 G HN 0.670 nan 8.290 nan 0.000 0.559 154 G N 1.009 109.775 108.800 -0.056 0.000 2.408 154 G HA2 -0.107 3.854 3.960 0.001 0.000 0.217 154 G HA3 -0.107 3.854 3.960 0.001 0.000 0.217 154 G C 1.732 176.534 174.900 -0.164 0.000 1.150 154 G CA 0.709 45.743 45.100 -0.109 0.000 0.776 154 G HN 0.449 nan 8.290 nan 0.000 0.542 155 I N 1.467 121.921 120.570 -0.194 0.000 2.179 155 I HA -0.162 4.009 4.170 0.001 0.000 0.242 155 I C 3.299 179.277 176.117 -0.232 0.000 1.088 155 I CA 0.998 62.175 61.300 -0.204 0.000 1.357 155 I CB -0.251 37.699 38.000 -0.085 0.000 1.051 155 I HN 0.224 nan 8.210 nan 0.000 0.409 156 A N 0.859 123.547 122.820 -0.220 0.000 1.908 156 A HA -0.214 4.107 4.320 0.001 0.000 0.218 156 A C 2.554 180.188 177.584 0.083 0.000 1.181 156 A CA 2.074 54.138 52.037 0.045 0.000 0.627 156 A CB -0.928 18.123 19.000 0.085 0.000 0.818 156 A HN 0.446 nan 8.150 nan 0.000 0.445 157 A N -0.631 122.212 122.820 0.039 0.000 1.902 157 A HA -0.042 4.278 4.320 0.001 0.000 0.217 157 A C 2.215 179.859 177.584 0.101 0.000 1.181 157 A CA 1.550 53.642 52.037 0.092 0.000 0.623 157 A CB -0.564 18.463 19.000 0.045 0.000 0.818 157 A HN 0.470 nan 8.150 nan 0.000 0.443 158 L N -0.384 120.827 121.223 -0.020 0.000 2.056 158 L HA -0.184 4.157 4.340 0.001 0.000 0.207 158 L C 2.336 179.249 176.870 0.071 0.000 1.078 158 L CA 1.209 56.035 54.840 -0.024 0.000 0.749 158 L CB -0.453 41.459 42.059 -0.245 0.000 0.901 158 L HN 0.352 nan 8.230 nan 0.000 0.433 159 N N -0.835 117.773 118.700 -0.153 0.000 2.084 159 N HA -0.260 4.480 4.740 0.001 0.000 0.190 159 N C 1.676 177.129 175.510 -0.095 0.000 1.030 159 N CA 1.364 54.089 53.050 -0.542 0.000 0.849 159 N CB -0.542 37.060 38.487 -1.475 0.000 1.012 159 N HN 0.319 nan 8.380 nan 0.000 0.423 160 Y N 1.631 121.945 120.300 0.024 0.000 2.128 160 Y HA -0.179 4.372 4.550 0.001 0.000 0.284 160 Y C 2.408 178.482 175.900 0.289 0.000 1.154 160 Y CA 1.671 59.920 58.100 0.248 0.000 1.149 160 Y CB -0.301 38.320 38.460 0.268 0.000 0.976 160 Y HN -0.008 nan 8.280 nan 0.000 0.505 161 S N -0.465 115.453 115.700 0.364 0.000 2.382 161 S HA -0.216 4.255 4.470 0.001 0.000 0.228 161 S C 2.183 176.978 174.600 0.325 0.000 1.027 161 S CA 1.313 59.728 58.200 0.358 0.000 0.991 161 S CB -0.722 62.654 63.200 0.294 0.000 0.823 161 S HN 0.714 nan 8.310 nan 0.000 0.469 162 S N 1.430 117.268 115.700 0.230 0.000 2.440 162 S HA 0.005 4.476 4.470 0.001 0.000 0.238 162 S C 1.607 176.272 174.600 0.109 0.000 1.010 162 S CA 0.887 59.216 58.200 0.216 0.000 0.972 162 S CB -0.437 62.852 63.200 0.147 0.000 0.774 162 S HN 0.466 nan 8.310 nan 0.000 0.501 163 L N -1.969 119.201 121.223 -0.087 0.000 2.357 163 L HA 0.313 4.654 4.340 0.001 0.000 0.211 163 L C 1.196 177.686 176.870 -0.633 0.000 1.075 163 L CA 0.547 55.111 54.840 -0.459 0.000 0.830 163 L CB 0.058 41.635 42.059 -0.804 0.000 0.996 163 L HN 0.276 nan 8.230 nan 0.000 0.467 164 Y N -1.906 118.301 120.300 -0.155 0.000 2.626 164 Y HA 0.020 4.571 4.550 0.002 0.000 0.248 164 Y C 1.710 177.583 175.900 -0.045 0.000 1.147 164 Y CA -1.423 56.562 58.100 -0.191 0.000 1.219 164 Y CB -0.234 37.973 38.460 -0.421 0.000 1.279 164 Y HN 0.208 nan 8.280 nan 0.000 0.541 165 W N 1.587 122.952 121.300 0.107 0.000 2.321 165 W HA -0.206 4.455 4.660 0.001 0.000 0.306 165 W C 0.883 177.460 176.519 0.098 0.000 1.217 165 W CA 1.509 58.928 57.345 0.124 0.000 1.257 165 W CB -0.717 28.804 29.460 0.103 0.000 1.145 165 W HN 0.057 nan 8.180 nan 0.000 0.509 166 K N 0.485 120.419 120.400 -0.777 0.000 2.063 166 K HA -0.152 4.169 4.320 0.001 0.000 0.208 166 K C 1.779 178.225 176.600 -0.256 0.000 1.048 166 K CA 1.812 57.611 56.287 -0.813 0.000 0.928 166 K CB -0.306 31.632 32.500 -0.936 0.000 0.713 166 K HN 0.141 nan 8.250 nan 0.000 0.442 167 N N 0.138 118.760 118.700 -0.130 0.000 2.282 167 N HA -0.020 4.721 4.740 0.001 0.000 0.185 167 N C 0.358 175.887 175.510 0.033 0.000 1.099 167 N CA 0.741 53.770 53.050 -0.035 0.000 0.878 167 N CB 0.632 39.104 38.487 -0.024 0.000 0.993 167 N HN 0.150 nan 8.380 nan 0.000 0.481 168 D N -0.333 120.129 120.400 0.103 0.000 2.469 168 D HA 0.199 4.840 4.640 0.001 0.000 0.240 168 D C 0.144 176.545 176.300 0.169 0.000 1.087 168 D CA 0.281 54.370 54.000 0.149 0.000 0.876 168 D CB 1.484 42.445 40.800 0.267 0.000 1.160 168 D HN 0.022 nan 8.370 nan 0.000 0.497 169 I N 1.574 122.282 120.570 0.230 0.000 2.466 169 I HA 0.205 4.376 4.170 0.001 0.000 0.289 169 I C 0.894 177.139 176.117 0.214 0.000 1.026 169 I CA -0.482 60.959 61.300 0.236 0.000 1.078 169 I CB 1.997 40.202 38.000 0.342 0.000 1.249 169 I HN -0.100 nan 8.210 nan 0.000 0.429 170 K N 3.336 123.792 120.400 0.094 0.000 2.374 170 K HA 0.519 4.840 4.320 0.001 0.000 0.202 170 K C 0.395 177.084 176.600 0.148 0.000 1.040 170 K CA -0.139 56.188 56.287 0.067 0.000 1.085 170 K CB 1.340 33.783 32.500 -0.095 0.000 0.873 170 K HN 0.680 nan 8.250 nan 0.000 0.539 171 G N 1.306 110.266 108.800 0.267 0.000 2.702 171 G HA2 0.474 4.435 3.960 0.001 0.000 0.296 171 G HA3 0.474 4.435 3.960 0.001 0.000 0.296 171 G C -2.499 172.678 174.900 0.462 0.000 1.463 171 G CA -0.741 44.682 45.100 0.538 0.000 0.890 171 G HN 0.031 nan 8.290 nan 0.000 0.534 172 L N 1.510 122.943 121.223 0.350 0.000 2.356 172 L HA 0.776 5.116 4.340 0.001 0.000 0.277 172 L C -0.796 176.024 176.870 -0.083 0.000 0.996 172 L CA -0.899 54.018 54.840 0.129 0.000 0.822 172 L CB 1.554 43.650 42.059 0.061 0.000 1.256 172 L HN 0.460 nan 8.230 nan 0.000 0.413 173 I N 6.331 126.852 120.570 -0.082 0.000 2.390 173 I HA 0.349 4.520 4.170 0.001 0.000 0.283 173 I C -0.890 175.180 176.117 -0.078 0.000 1.016 173 I CA -0.343 60.847 61.300 -0.183 0.000 1.151 173 I CB 1.206 39.130 38.000 -0.127 0.000 1.293 173 I HN 0.372 nan 8.210 nan 0.000 0.458 174 L N 7.338 128.511 121.223 -0.082 0.000 2.262 174 L HA 0.465 4.805 4.340 0.001 0.000 0.288 174 L C -0.435 176.461 176.870 0.043 0.000 1.035 174 L CA -0.475 54.331 54.840 -0.056 0.000 0.820 174 L CB 0.905 42.883 42.059 -0.135 0.000 1.204 174 L HN 0.483 nan 8.230 nan 0.000 0.424 175 L N 3.951 125.208 121.223 0.058 0.000 2.353 175 L HA 0.251 4.592 4.340 0.001 0.000 0.269 175 L C -0.098 176.881 176.870 0.182 0.000 1.085 175 L CA -0.351 54.550 54.840 0.102 0.000 0.938 175 L CB 0.066 42.196 42.059 0.118 0.000 1.312 175 L HN 0.598 nan 8.230 nan 0.000 0.429 176 D N 2.662 123.148 120.400 0.143 0.000 2.737 176 D HA -0.136 4.505 4.640 0.001 0.000 0.238 176 D C 0.037 176.367 176.300 0.051 0.000 1.157 176 D CA 1.400 55.556 54.000 0.261 0.000 0.694 176 D CB -0.329 40.752 40.800 0.468 0.000 1.021 176 D HN 0.787 nan 8.370 nan 0.000 0.420 177 G N -0.756 107.746 108.800 -0.496 0.000 2.768 177 G HA2 0.775 4.736 3.960 0.001 0.000 0.297 177 G HA3 0.775 4.736 3.960 0.001 0.000 0.297 177 G C -0.192 174.273 174.900 -0.725 0.000 1.430 177 G CA 0.244 44.926 45.100 -0.698 0.000 1.030 177 G HN 0.743 nan 8.290 nan 0.000 0.553 178 G N 0.755 109.125 108.800 -0.716 0.000 2.324 178 G HA2 0.585 4.546 3.960 0.001 0.000 0.293 178 G HA3 0.585 4.546 3.960 0.001 0.000 0.293 178 G C -3.421 171.401 174.900 -0.131 0.000 1.297 178 G CA -0.663 44.209 45.100 -0.380 0.000 0.853 178 G HN 0.598 nan 8.290 nan 0.000 0.535 179 P HA 0.226 nan 4.420 nan 0.000 0.264 179 P C 0.662 178.057 177.300 0.159 0.000 1.183 179 P CA 0.434 63.538 63.100 0.005 0.000 0.763 179 P CB 0.507 32.139 31.700 -0.113 0.000 0.807 180 T N 0.452 115.126 114.554 0.199 0.000 2.881 180 T HA 0.425 4.776 4.350 0.001 0.000 0.278 180 T C 0.219 174.956 174.700 0.063 0.000 0.982 180 T CA -0.925 61.271 62.100 0.160 0.000 0.989 180 T CB 0.917 69.836 68.868 0.085 0.000 1.058 180 T HN 0.135 nan 8.240 nan 0.000 0.529 181 K N 0.058 120.456 120.400 -0.003 0.000 2.120 181 K HA 0.401 4.722 4.320 0.001 0.000 0.245 181 K C 0.920 177.517 176.600 -0.005 0.000 1.024 181 K CA -0.194 56.087 56.287 -0.010 0.000 0.906 181 K CB -0.182 32.291 32.500 -0.045 0.000 1.051 181 K HN 0.884 nan 8.250 nan 0.000 0.491 182 H N 0.219 119.289 119.070 0.001 0.000 3.217 182 H HA 0.193 4.750 4.556 0.001 0.000 0.272 182 H C 1.284 176.606 175.328 -0.011 0.000 0.929 182 H CA 0.176 56.226 56.048 0.004 0.000 1.425 182 H CB -0.986 28.778 29.762 0.004 0.000 1.505 182 H HN 0.873 nan 8.280 nan 0.000 0.542 183 G N 0.307 109.104 108.800 -0.005 0.000 2.225 183 G HA2 0.081 4.042 3.960 0.001 0.000 0.267 183 G HA3 0.081 4.042 3.960 0.001 0.000 0.267 183 G C 0.824 175.698 174.900 -0.043 0.000 1.024 183 G CA 0.384 45.474 45.100 -0.017 0.000 0.784 183 G HN 2.212 nan 8.290 nan 0.000 0.507 184 I N -0.275 120.261 120.570 -0.058 0.000 2.664 184 I HA 0.728 4.899 4.170 0.001 0.000 0.284 184 I C 1.269 177.322 176.117 -0.108 0.000 1.154 184 I CA 0.994 62.230 61.300 -0.107 0.000 1.402 184 I CB -1.380 36.530 38.000 -0.151 0.000 1.395 184 I HN 1.354 nan 8.210 nan 0.000 0.545 189 Y N -2.795 117.627 120.300 0.203 0.000 2.717 189 Y HA 0.626 5.177 4.550 0.001 0.000 0.345 189 Y C -1.354 174.618 175.900 0.118 0.000 1.187 189 Y CA -1.603 56.600 58.100 0.171 0.000 1.128 189 Y CB 0.576 39.165 38.460 0.216 0.000 1.360 189 Y HN -0.139 nan 8.280 nan 0.000 0.467 190 T N 4.760 119.336 114.554 0.035 0.000 2.749 190 T HA 0.482 4.833 4.350 0.001 0.000 0.287 190 T C -2.758 172.025 174.700 0.138 0.000 0.970 190 T CA -1.311 60.755 62.100 -0.057 0.000 0.980 190 T CB 0.857 69.736 68.868 0.018 0.000 0.924 190 T HN 0.414 nan 8.240 nan 0.000 0.456 191 P HA 0.122 nan 4.420 nan 0.000 0.262 191 P C 0.505 177.951 177.300 0.243 0.000 1.199 191 P CA 0.092 63.441 63.100 0.415 0.000 0.763 191 P CB 0.585 32.453 31.700 0.279 0.000 0.790 192 E N 1.206 121.567 120.200 0.269 0.000 2.285 192 E HA 0.010 4.361 4.350 0.001 0.000 0.194 192 E C 0.706 177.215 176.600 -0.152 0.000 0.997 192 E CA 0.496 56.924 56.400 0.046 0.000 0.845 192 E CB 0.191 29.937 29.700 0.077 0.000 0.782 192 E HN 0.374 nan 8.360 nan 0.000 0.491 193 V N -1.888 117.806 119.914 -0.366 0.000 2.962 193 V HA 0.423 4.544 4.120 0.001 0.000 0.313 193 V C -0.194 175.758 176.094 -0.236 0.000 1.099 193 V CA -0.991 61.082 62.300 -0.379 0.000 0.971 193 V CB 2.103 33.575 31.823 -0.585 0.000 1.028 193 V HN -0.079 nan 8.190 nan 0.000 0.430 194 N N 1.183 119.801 118.700 -0.136 0.000 2.143 194 N HA 0.207 4.948 4.740 0.001 0.000 0.222 194 N C 0.185 175.676 175.510 -0.032 0.000 1.264 194 N CA 0.722 53.745 53.050 -0.045 0.000 0.897 194 N CB 1.244 39.716 38.487 -0.024 0.000 1.092 194 N HN 1.002 nan 8.380 nan 0.000 0.516 195 S N -0.856 114.803 115.700 -0.068 0.000 2.625 195 S HA 0.431 4.902 4.470 0.001 0.000 0.271 195 S C 0.677 175.240 174.600 -0.062 0.000 1.161 195 S CA -0.686 57.491 58.200 -0.039 0.000 0.820 195 S CB 0.923 64.105 63.200 -0.030 0.000 1.137 195 S HN -0.232 nan 8.310 nan 0.000 0.470 196 I N 1.399 121.953 120.570 -0.027 0.000 2.226 196 I HA -0.037 4.133 4.170 0.001 0.000 0.245 196 I C 3.113 179.202 176.117 -0.047 0.000 1.100 196 I CA 2.292 63.576 61.300 -0.026 0.000 1.374 196 I CB -2.345 35.661 38.000 0.010 0.000 1.057 196 I HN 1.007 nan 8.210 nan 0.000 0.413 197 E N 1.229 121.405 120.200 -0.040 0.000 2.077 197 E HA -0.210 4.140 4.350 0.001 0.000 0.193 197 E C 1.450 178.003 176.600 -0.078 0.000 0.989 197 E CA 1.104 57.478 56.400 -0.043 0.000 0.800 197 E CB -0.601 29.082 29.700 -0.029 0.000 0.746 197 E HN 0.700 nan 8.360 nan 0.000 0.452 201 A N 2.105 124.854 122.820 -0.118 0.000 1.873 201 A HA -0.119 4.202 4.320 0.001 0.000 0.215 201 A C 2.006 179.527 177.584 -0.105 0.000 1.186 201 A CA 1.732 53.717 52.037 -0.086 0.000 0.616 201 A CB -0.333 18.622 19.000 -0.075 0.000 0.823 201 A HN 0.063 nan 8.150 nan 0.000 0.442 202 K N -1.548 118.758 120.400 -0.157 0.000 2.418 202 K HA 0.204 4.525 4.320 0.001 0.000 0.195 202 K C 0.878 177.367 176.600 -0.185 0.000 1.035 202 K CA 0.455 56.650 56.287 -0.153 0.000 1.003 202 K CB -0.033 32.368 32.500 -0.166 0.000 0.793 202 K HN 0.674 nan 8.250 nan 0.000 0.494 203 G N 2.343 110.969 108.800 -0.290 0.000 2.272 203 G HA2 -0.245 3.716 3.960 0.001 0.000 0.280 203 G HA3 -0.245 3.716 3.960 0.001 0.000 0.280 203 G C -0.167 174.497 174.900 -0.394 0.000 1.067 203 G CA -0.066 44.846 45.100 -0.313 0.000 0.902 203 G HN 0.266 nan 8.290 nan 0.000 0.500 204 I N -0.451 119.759 120.570 -0.600 0.000 2.448 204 I HA 0.395 4.566 4.170 0.001 0.000 0.281 204 I C 0.497 176.335 176.117 -0.465 0.000 1.027 204 I CA -0.978 60.106 61.300 -0.359 0.000 1.111 204 I CB 1.198 39.063 38.000 -0.224 0.000 1.236 204 I HN 0.092 nan 8.210 nan 0.000 0.452 205 Y N 5.100 125.352 120.300 -0.081 0.000 2.444 205 Y HA 0.248 4.799 4.550 0.001 0.000 0.252 205 Y C 0.678 176.558 175.900 -0.033 0.000 1.091 205 Y CA -0.342 57.693 58.100 -0.109 0.000 1.276 205 Y CB 0.812 39.094 38.460 -0.297 0.000 1.170 205 Y HN 0.380 nan 8.280 nan 0.000 0.517 206 V N -1.878 118.106 119.914 0.117 0.000 3.078 206 V HA 0.581 4.702 4.120 0.001 0.000 0.311 206 V C -0.746 175.335 176.094 -0.020 0.000 1.138 206 V CA -1.661 60.625 62.300 -0.024 0.000 1.007 206 V CB 2.497 34.226 31.823 -0.156 0.000 1.045 206 V HN -0.016 nan 8.190 nan 0.000 0.432 207 I N 4.049 124.514 120.570 -0.175 0.000 2.321 207 I HA 0.495 4.666 4.170 0.001 0.000 0.291 207 I C -2.351 173.976 176.117 0.350 0.000 0.998 207 I CA -1.954 59.268 61.300 -0.130 0.000 1.227 207 I CB 2.164 39.841 38.000 -0.539 0.000 1.368 207 I HN 0.522 nan 8.210 nan 0.000 0.466 208 P HA 0.105 nan 4.420 nan 0.000 0.282 208 P C -0.407 176.816 177.300 -0.129 0.000 1.249 208 P CA -0.387 62.862 63.100 0.248 0.000 0.806 208 P CB 1.556 33.375 31.700 0.199 0.000 0.984 209 S N 1.980 117.308 115.700 -0.621 0.000 2.592 209 S HA 0.138 4.609 4.470 0.001 0.000 0.271 209 S C 1.240 175.466 174.600 -0.622 0.000 1.326 209 S CA -0.456 56.954 58.200 -1.317 0.000 1.024 209 S CB 0.062 62.441 63.200 -1.368 0.000 0.921 209 S HN 0.300 nan 8.310 nan 0.000 0.527 210 R N 2.148 122.324 120.500 -0.540 0.000 2.310 210 R HA 0.152 4.493 4.340 0.001 0.000 0.202 210 R C 1.140 177.445 176.300 0.007 0.000 0.933 210 R CA 0.423 56.425 56.100 -0.163 0.000 1.054 210 R CB -0.017 30.259 30.300 -0.040 0.000 0.985 210 R HN 0.684 nan 8.270 nan 0.000 0.489 211 G N -0.664 108.001 108.800 -0.226 0.000 3.008 211 G HA2 0.558 4.519 3.960 0.001 0.000 0.181 211 G HA3 0.558 4.519 3.960 0.001 0.000 0.181 211 G C -0.104 174.646 174.900 -0.249 0.000 1.309 211 G CA -0.017 44.936 45.100 -0.245 0.000 1.009 211 G HN 0.306 nan 8.290 nan 0.000 0.584 212 G N -0.997 107.625 108.800 -0.296 0.000 2.760 212 G HA2 -0.053 3.908 3.960 0.001 0.000 0.246 212 G HA3 -0.053 3.908 3.960 0.001 0.000 0.246 212 G C -1.519 173.137 174.900 -0.406 0.000 1.359 212 G CA 0.167 45.035 45.100 -0.386 0.000 0.861 212 G HN 0.628 nan 8.290 nan 0.000 0.541 213 P HA 0.017 nan 4.420 nan 0.000 0.226 213 P C 1.142 178.297 177.300 -0.241 0.000 1.153 213 P CA 1.072 63.892 63.100 -0.468 0.000 0.777 213 P CB 0.006 31.210 31.700 -0.827 0.000 0.794 214 N N -0.313 118.240 118.700 -0.246 0.000 2.336 214 N HA 0.023 4.764 4.740 0.001 0.000 0.189 214 N C 0.100 175.558 175.510 -0.087 0.000 1.113 214 N CA 0.397 53.364 53.050 -0.138 0.000 0.858 214 N CB -0.163 38.233 38.487 -0.152 0.000 0.970 214 N HN 0.160 nan 8.380 nan 0.000 0.471 215 N N 0.987 119.638 118.700 -0.082 0.000 2.844 215 N HA 0.166 4.907 4.740 0.001 0.000 0.268 215 N C -2.077 173.453 175.510 0.032 0.000 1.574 215 N CA -0.876 52.166 53.050 -0.014 0.000 0.838 215 N CB 1.758 40.276 38.487 0.051 0.000 1.177 215 N HN 0.101 nan 8.380 nan 0.000 0.495 216 P HA -0.055 nan 4.420 nan 0.000 0.234 216 P C 1.618 178.944 177.300 0.043 0.000 1.167 216 P CA 0.201 63.332 63.100 0.051 0.000 0.763 216 P CB 0.746 32.476 31.700 0.051 0.000 0.835 217 I N -1.207 119.320 120.570 -0.072 0.000 2.185 217 I HA -0.247 3.924 4.170 0.001 0.000 0.246 217 I C 1.867 177.838 176.117 -0.243 0.000 1.088 217 I CA 1.799 62.987 61.300 -0.187 0.000 1.347 217 I CB -0.294 37.481 38.000 -0.374 0.000 1.041 217 I HN -0.101 nan 8.210 nan 0.000 0.415 218 W N 0.908 122.074 121.300 -0.223 0.000 2.379 218 W HA -0.216 4.445 4.660 0.001 0.000 0.307 218 W C 3.170 179.580 176.519 -0.182 0.000 1.200 218 W CA 1.669 58.764 57.345 -0.416 0.000 1.297 218 W CB -1.173 28.021 29.460 -0.444 0.000 1.140 218 W HN 0.281 nan 8.180 nan 0.000 0.507 219 S N -0.665 115.142 115.700 0.178 0.000 2.368 219 S HA -0.333 4.137 4.470 0.001 0.000 0.225 219 S C 1.821 176.540 174.600 0.199 0.000 1.030 219 S CA 1.363 59.702 58.200 0.231 0.000 0.999 219 S CB -1.388 62.010 63.200 0.330 0.000 0.844 219 S HN 0.404 nan 8.310 nan 0.000 0.459 220 Y N 2.687 123.022 120.300 0.059 0.000 2.165 220 Y HA 0.001 4.551 4.550 0.001 0.000 0.286 220 Y C 2.592 178.522 175.900 0.050 0.000 1.155 220 Y CA 1.205 59.328 58.100 0.037 0.000 1.164 220 Y CB -0.924 37.531 38.460 -0.008 0.000 0.978 220 Y HN 0.357 nan 8.280 nan 0.000 0.513 221 A N -0.331 122.512 122.820 0.039 0.000 2.014 221 A HA -0.088 4.232 4.320 0.001 0.000 0.218 221 A C 2.075 179.789 177.584 0.217 0.000 1.163 221 A CA 1.348 53.412 52.037 0.045 0.000 0.652 221 A CB -0.970 18.024 19.000 -0.010 0.000 0.808 221 A HN 0.532 nan 8.150 nan 0.000 0.449 222 L N -0.346 121.075 121.223 0.330 0.000 2.056 222 L HA 0.026 4.366 4.340 0.001 0.000 0.207 222 L C 2.546 179.460 176.870 0.073 0.000 1.078 222 L CA 2.152 57.170 54.840 0.297 0.000 0.749 222 L CB -0.741 41.502 42.059 0.308 0.000 0.901 222 L HN 0.303 nan 8.230 nan 0.000 0.433 223 A N -1.078 121.743 122.820 0.002 0.000 2.016 223 A HA 0.007 4.328 4.320 0.001 0.000 0.217 223 A C 0.995 178.495 177.584 -0.140 0.000 1.162 223 A CA 0.982 52.981 52.037 -0.064 0.000 0.662 223 A CB -0.304 18.659 19.000 -0.063 0.000 0.812 223 A HN 0.591 nan 8.150 nan 0.000 0.450 224 N N -0.133 118.415 118.700 -0.254 0.000 2.757 224 N HA 0.165 4.906 4.740 0.001 0.000 0.296 224 N C -2.414 173.000 175.510 -0.160 0.000 1.874 224 N CA -0.859 52.018 53.050 -0.289 0.000 0.885 224 N CB 1.095 39.204 38.487 -0.630 0.000 1.242 224 N HN 0.295 nan 8.380 nan 0.000 0.488 225 P HA -0.006 nan 4.420 nan 0.000 0.226 225 P C -0.058 177.265 177.300 0.039 0.000 1.153 225 P CA 0.979 64.097 63.100 0.030 0.000 0.777 225 P CB 0.658 32.374 31.700 0.026 0.000 0.794 229 S N 1.537 117.231 115.700 -0.010 0.000 2.528 229 S HA 0.357 4.828 4.470 0.001 0.000 0.277 229 S C -1.360 173.097 174.600 -0.238 0.000 1.297 229 S CA -1.044 57.097 58.200 -0.097 0.000 1.052 229 S CB 0.418 63.615 63.200 -0.004 0.000 0.917 229 S HN 0.195 nan 8.310 nan 0.000 0.492 230 P HA -0.014 nan 4.420 nan 0.000 0.221 230 P C -0.231 176.807 177.300 -0.435 0.000 1.145 230 P CA 0.863 63.708 63.100 -0.424 0.000 0.795 230 P CB 0.047 31.453 31.700 -0.490 0.000 0.775 231 D N -0.509 119.528 120.400 -0.604 0.000 2.392 231 D HA 0.099 4.740 4.640 0.001 0.000 0.228 231 D C -1.724 174.541 176.300 -0.058 0.000 1.074 231 D CA -2.653 51.196 54.000 -0.252 0.000 0.838 231 D CB 1.259 41.979 40.800 -0.134 0.000 1.067 231 D HN 0.010 nan 8.370 nan 0.000 0.511 232 P HA -0.101 nan 4.420 nan 0.000 0.234 232 P C 1.109 178.382 177.300 -0.044 0.000 1.167 232 P CA 0.427 63.505 63.100 -0.036 0.000 0.763 232 P CB 0.285 31.960 31.700 -0.043 0.000 0.835 233 K N -0.446 119.902 120.400 -0.086 0.000 2.281 233 K HA -0.132 4.189 4.320 0.001 0.000 0.203 233 K C -0.002 176.388 176.600 -0.350 0.000 1.046 233 K CA 0.869 57.007 56.287 -0.248 0.000 0.938 233 K CB -0.219 32.061 32.500 -0.367 0.000 0.737 233 K HN 0.112 nan 8.250 nan 0.000 0.458 234 Y N -0.214 120.107 120.300 0.035 0.000 2.496 234 Y HA 0.198 4.749 4.550 0.001 0.000 0.331 234 Y C 0.968 176.889 175.900 0.035 0.000 1.140 234 Y CA -0.952 57.185 58.100 0.063 0.000 1.166 234 Y CB 1.503 40.046 38.460 0.138 0.000 1.249 234 Y HN -0.269 nan 8.280 nan 0.000 0.479 235 K N 0.667 121.194 120.400 0.212 0.000 2.228 235 K HA 0.063 4.384 4.320 0.001 0.000 0.202 235 K C -0.233 176.437 176.600 0.117 0.000 1.051 235 K CA 0.719 57.079 56.287 0.121 0.000 0.960 235 K CB 0.190 32.746 32.500 0.094 0.000 0.743 235 K HN 0.646 nan 8.250 nan 0.000 0.458 236 S N -2.000 113.793 115.700 0.155 0.000 2.607 236 S HA 0.259 4.730 4.470 0.001 0.000 0.273 236 S C 0.761 175.442 174.600 0.135 0.000 1.148 236 S CA -0.836 57.435 58.200 0.117 0.000 0.833 236 S CB 0.554 63.813 63.200 0.099 0.000 1.130 236 S HN 0.065 nan 8.310 nan 0.000 0.470 237 I N 1.709 122.348 120.570 0.114 0.000 2.226 237 I HA -0.194 3.977 4.170 0.001 0.000 0.245 237 I C 2.480 178.694 176.117 0.162 0.000 1.100 237 I CA 2.222 63.605 61.300 0.138 0.000 1.374 237 I CB -0.274 37.799 38.000 0.121 0.000 1.057 237 I HN 0.912 nan 8.210 nan 0.000 0.413 238 S N -0.008 115.794 115.700 0.171 0.000 2.383 238 S HA -0.200 4.271 4.470 0.001 0.000 0.227 238 S C 1.663 176.371 174.600 0.180 0.000 1.026 238 S CA 1.298 59.656 58.200 0.263 0.000 0.981 238 S CB -0.571 62.760 63.200 0.219 0.000 0.818 238 S HN 0.438 nan 8.310 nan 0.000 0.472 239 D N 1.260 121.734 120.400 0.124 0.000 2.104 239 D HA -0.063 4.578 4.640 0.001 0.000 0.194 239 D C 1.517 177.740 176.300 -0.129 0.000 0.994 239 D CA 1.182 55.239 54.000 0.096 0.000 0.830 239 D CB -0.607 40.312 40.800 0.198 0.000 0.959 239 D HN 0.508 nan 8.370 nan 0.000 0.452 240 F N 1.324 121.018 119.950 -0.427 0.000 2.102 240 F HA -0.047 4.481 4.527 0.002 0.000 0.298 240 F C 0.957 176.482 175.800 -0.458 0.000 1.105 240 F CA 0.809 58.307 58.000 -0.836 0.000 1.239 240 F CB -0.414 38.316 39.000 -0.451 0.000 0.991 240 F HN -0.166 nan 8.300 nan 0.000 0.474 244 S N 0.335 115.975 115.700 -0.100 0.000 2.382 244 S HA -0.045 4.426 4.470 0.001 0.000 0.228 244 S C 1.979 176.627 174.600 0.080 0.000 1.027 244 S CA 0.848 59.006 58.200 -0.070 0.000 0.991 244 S CB -0.150 62.861 63.200 -0.314 0.000 0.823 244 S HN 0.311 nan 8.310 nan 0.000 0.469 245 L N -0.326 120.961 121.223 0.107 0.000 2.093 245 L HA -0.099 4.242 4.340 0.001 0.000 0.208 245 L C 2.351 179.319 176.870 0.164 0.000 1.085 245 L CA 1.372 56.284 54.840 0.119 0.000 0.755 245 L CB -0.573 41.543 42.059 0.094 0.000 0.904 245 L HN 0.314 nan 8.230 nan 0.000 0.435 246 Y N 0.399 120.738 120.300 0.065 0.000 2.145 246 Y HA -0.226 4.325 4.550 0.001 0.000 0.286 246 Y C 2.413 178.401 175.900 0.146 0.000 1.145 246 Y CA 1.556 59.717 58.100 0.103 0.000 1.148 246 Y CB -0.328 38.237 38.460 0.176 0.000 0.981 246 Y HN -0.178 nan 8.280 nan 0.000 0.507 247 V N 0.126 120.146 119.914 0.177 0.000 2.490 247 V HA -0.280 3.841 4.120 0.001 0.000 0.250 247 V C 2.227 178.355 176.094 0.057 0.000 1.061 247 V CA 2.389 64.738 62.300 0.081 0.000 1.064 247 V CB -1.176 30.756 31.823 0.180 0.000 0.670 247 V HN 0.722 nan 8.190 nan 0.000 0.461 248 T N -2.633 112.002 114.554 0.135 0.000 3.129 248 T HA 0.286 4.636 4.350 0.001 0.000 0.251 248 T C 1.496 176.360 174.700 0.274 0.000 1.117 248 T CA 0.680 62.918 62.100 0.230 0.000 1.034 248 T CB 0.322 69.438 68.868 0.414 0.000 0.968 248 T HN 0.876 nan 8.240 nan 0.000 0.526 249 G N 0.845 109.731 108.800 0.143 0.000 2.155 249 G HA2 -0.315 3.645 3.960 0.001 0.000 0.257 249 G HA3 -0.315 3.645 3.960 0.001 0.000 0.257 249 G C 0.962 175.964 174.900 0.169 0.000 0.983 249 G CA 0.452 45.658 45.100 0.177 0.000 0.676 249 G HN 0.596 nan 8.290 nan 0.000 0.528 250 S N -0.592 115.182 115.700 0.124 0.000 2.470 250 S HA 0.583 5.054 4.470 0.001 0.000 0.225 250 S C 1.079 175.680 174.600 0.001 0.000 1.006 250 S CA 1.377 59.596 58.200 0.032 0.000 0.934 250 S CB 0.321 63.494 63.200 -0.044 0.000 0.778 250 S HN 1.835 nan 8.310 nan 0.000 0.517 251 A N 1.266 124.102 122.820 0.027 0.000 2.609 251 A HA 0.710 5.031 4.320 0.001 0.000 0.291 251 A C -1.363 176.250 177.584 0.050 0.000 1.096 251 A CA -0.694 51.330 52.037 -0.020 0.000 0.684 251 A CB 0.979 19.952 19.000 -0.045 0.000 1.282 251 A HN 0.046 nan 8.150 nan 0.000 0.412 252 N N 0.906 119.576 118.700 -0.050 0.000 2.851 252 N HA 0.416 5.157 4.740 0.001 0.000 0.248 252 N C -2.476 172.886 175.510 -0.246 0.000 1.221 252 N CA -1.945 51.093 53.050 -0.021 0.000 0.847 252 N CB 1.409 39.875 38.487 -0.035 0.000 1.150 252 N HN 0.153 nan 8.380 nan 0.000 0.507 253 P HA 0.047 nan 4.420 nan 0.000 0.233 253 P C 0.063 177.027 177.300 -0.560 0.000 1.167 253 P CA 0.873 63.590 63.100 -0.638 0.000 0.770 253 P CB 0.100 31.235 31.700 -0.941 0.000 0.837 254 Y N -1.923 118.343 120.300 -0.056 0.000 2.442 254 Y HA 0.349 4.899 4.550 0.001 0.000 0.250 254 Y C 0.806 176.739 175.900 0.054 0.000 1.113 254 Y CA -0.457 57.627 58.100 -0.027 0.000 1.273 254 Y CB 0.270 38.646 38.460 -0.141 0.000 1.138 254 Y HN -0.090 nan 8.280 nan 0.000 0.522 255 D N -2.486 117.941 120.400 0.046 0.000 2.665 255 D HA 0.088 4.728 4.640 0.001 0.000 0.287 255 D C -1.450 174.436 176.300 -0.690 0.000 1.266 255 D CA -1.168 52.746 54.000 -0.144 0.000 0.830 255 D CB 0.803 41.609 40.800 0.009 0.000 1.356 255 D HN -0.171 nan 8.370 nan 0.000 0.437 256 Y N 1.838 121.420 120.300 -1.196 0.000 2.895 256 Y HA 0.104 4.654 4.550 0.001 0.000 0.334 256 Y C -1.250 174.362 175.900 -0.481 0.000 1.261 256 Y CA -0.180 57.282 58.100 -1.063 0.000 1.560 256 Y CB 0.871 39.009 38.460 -0.537 0.000 1.253 256 Y HN 0.116 nan 8.280 nan 0.000 0.582 257 P HA -0.001 nan 4.420 nan 0.000 0.255 257 P C -1.244 175.655 177.300 -0.668 0.000 1.301 257 P CA 0.287 62.587 63.100 -1.333 0.000 0.817 257 P CB -0.298 30.593 31.700 -1.348 0.000 1.259 258 Y N -2.028 118.060 120.300 -0.354 0.000 3.038 258 Y HA -0.193 4.358 4.550 0.002 0.000 0.176 258 Y C 0.359 176.095 175.900 -0.274 0.000 1.628 258 Y CA -0.093 57.861 58.100 -0.244 0.000 1.020 258 Y CB -3.232 35.127 38.460 -0.167 0.000 1.423 258 Y HN -0.058 nan 8.280 nan 0.000 0.418 259 S N 1.722 117.300 115.700 -0.203 0.000 2.558 259 S HA 0.200 4.671 4.470 0.001 0.000 0.293 259 S C 0.542 175.028 174.600 -0.191 0.000 1.292 259 S CA -0.521 57.547 58.200 -0.221 0.000 1.063 259 S CB 0.697 63.762 63.200 -0.225 0.000 0.831 259 S HN 0.210 nan 8.310 nan 0.000 0.499 260 K N 2.591 122.873 120.400 -0.196 0.000 2.207 260 K HA 0.196 4.516 4.320 0.001 0.000 0.255 260 K C 1.162 177.586 176.600 -0.294 0.000 0.941 260 K CA -0.788 55.370 56.287 -0.215 0.000 0.825 260 K CB 1.600 33.993 32.500 -0.178 0.000 1.119 260 K HN 0.710 nan 8.250 nan 0.000 0.430 261 K N 0.863 121.007 120.400 -0.427 0.000 2.152 261 K HA -0.195 4.126 4.320 0.001 0.000 0.206 261 K C 0.617 176.885 176.600 -0.554 0.000 1.048 261 K CA 1.652 57.442 56.287 -0.827 0.000 0.933 261 K CB 0.075 31.863 32.500 -1.188 0.000 0.721 261 K HN 0.342 nan 8.250 nan 0.000 0.447 262 E N 1.407 121.419 120.200 -0.314 0.000 2.204 262 E HA -0.067 4.284 4.350 0.001 0.000 0.195 262 E C 0.150 176.673 176.600 -0.128 0.000 0.990 262 E CA 1.043 57.340 56.400 -0.173 0.000 0.821 262 E CB -0.057 29.567 29.700 -0.127 0.000 0.750 262 E HN 0.420 nan 8.360 nan 0.000 0.477 266 P HA -0.035 nan 4.420 nan 0.000 0.218 266 P C 1.951 179.050 177.300 -0.336 0.000 1.148 266 P CA 1.674 64.699 63.100 -0.126 0.000 0.822 266 P CB 0.244 31.946 31.700 0.004 0.000 0.784 267 I N -1.348 118.986 120.570 -0.393 0.000 2.163 267 I HA -0.194 3.977 4.170 0.001 0.000 0.240 267 I C 2.248 177.722 176.117 -1.072 0.000 1.081 267 I CA 1.122 62.048 61.300 -0.623 0.000 1.353 267 I CB -0.649 37.050 38.000 -0.500 0.000 1.054 267 I HN -0.095 nan 8.210 nan 0.000 0.407 268 L N 0.675 121.290 121.223 -1.013 0.000 2.042 268 L HA -0.214 4.127 4.340 0.001 0.000 0.210 268 L C 2.830 179.099 176.870 -1.000 0.000 1.076 268 L CA 2.205 56.290 54.840 -1.257 0.000 0.749 268 L CB -1.478 39.420 42.059 -1.934 0.000 0.893 268 L HN 0.269 nan 8.230 nan 0.000 0.432 269 A N -0.201 122.115 122.820 -0.840 0.000 1.972 269 A HA -0.163 4.158 4.320 0.001 0.000 0.219 269 A C 2.262 179.314 177.584 -0.887 0.000 1.169 269 A CA 1.822 53.348 52.037 -0.852 0.000 0.635 269 A CB -0.450 17.858 19.000 -1.152 0.000 0.810 269 A HN 0.575 nan 8.150 nan 0.000 0.446 270 S N -1.578 113.683 115.700 -0.731 0.000 2.575 270 S HA 0.318 4.789 4.470 0.001 0.000 0.215 270 S C 0.148 174.671 174.600 -0.128 0.000 0.966 270 S CA -0.644 57.371 58.200 -0.308 0.000 0.911 270 S CB -0.456 62.675 63.200 -0.115 0.000 0.780 270 S HN 0.129 nan 8.310 nan 0.000 0.514 271 F N 3.504 123.310 119.950 -0.239 0.000 2.539 271 F HA 0.260 4.788 4.527 0.001 0.000 0.340 271 F C 1.088 176.807 175.800 -0.135 0.000 1.185 271 F CA -1.138 56.782 58.000 -0.133 0.000 1.333 271 F CB 0.057 38.912 39.000 -0.241 0.000 1.152 271 F HN 0.110 nan 8.300 nan 0.000 0.602 272 D N 3.803 124.436 120.400 0.388 0.000 2.382 272 D HA 0.050 4.691 4.640 0.001 0.000 0.240 272 D C -1.333 175.021 176.300 0.090 0.000 1.146 272 D CA -0.908 53.309 54.000 0.363 0.000 0.897 272 D CB 0.682 41.856 40.800 0.624 0.000 1.197 272 D HN 0.199 nan 8.370 nan 0.000 0.432 273 P HA -0.079 nan 4.420 nan 0.000 0.222 273 P C -0.428 176.649 177.300 -0.372 0.000 1.153 273 P CA 1.107 63.927 63.100 -0.466 0.000 0.798 273 P CB 0.352 31.567 31.700 -0.807 0.000 0.796 274 Y N -2.656 117.859 120.300 0.358 0.000 2.562 274 Y HA 0.545 5.096 4.550 0.001 0.000 0.345 274 Y C -0.479 175.704 175.900 0.472 0.000 1.045 274 Y CA -1.365 56.966 58.100 0.385 0.000 1.028 274 Y CB 1.359 39.925 38.460 0.177 0.000 1.297 274 Y HN -0.056 nan 8.280 nan 0.000 0.463 275 W N 5.408 126.821 121.300 0.189 0.000 2.998 275 W HA 0.409 5.069 4.660 0.001 0.000 0.335 275 W C -3.136 173.221 176.519 -0.269 0.000 1.110 275 W CA -2.281 54.935 57.345 -0.215 0.000 1.230 275 W CB 2.727 31.699 29.460 -0.814 0.000 1.405 275 W HN 0.318 nan 8.180 nan 0.000 0.493 276 P HA -0.027 nan 4.420 nan 0.000 0.271 276 P C 0.183 177.220 177.300 -0.439 0.000 1.220 276 P CA 0.424 63.239 63.100 -0.474 0.000 0.768 276 P CB 0.997 32.417 31.700 -0.467 0.000 0.848 277 Y N 2.536 122.703 120.300 -0.222 0.000 2.315 277 Y HA -0.215 4.335 4.550 0.001 0.000 0.288 277 Y C 2.742 178.552 175.900 -0.150 0.000 1.154 277 Y CA 1.669 59.681 58.100 -0.146 0.000 1.229 277 Y CB -0.577 37.826 38.460 -0.096 0.000 0.980 277 Y HN 0.307 nan 8.280 nan 0.000 0.540 278 R N 0.638 121.109 120.500 -0.048 0.000 2.091 278 R HA -0.175 4.166 4.340 0.001 0.000 0.238 278 R C 1.937 178.167 176.300 -0.116 0.000 1.136 278 R CA 1.550 57.616 56.100 -0.057 0.000 0.959 278 R CB -0.988 29.270 30.300 -0.069 0.000 0.856 278 R HN 0.409 nan 8.270 nan 0.000 0.437 279 L N 0.105 121.124 121.223 -0.339 0.000 2.042 279 L HA -0.201 4.140 4.340 0.001 0.000 0.210 279 L C 2.394 179.264 176.870 -0.000 0.000 1.076 279 L CA 1.930 56.508 54.840 -0.437 0.000 0.749 279 L CB -0.529 41.036 42.059 -0.822 0.000 0.893 279 L HN 0.406 nan 8.230 nan 0.000 0.432 280 S N -0.772 114.970 115.700 0.069 0.000 2.436 280 S HA -0.023 4.448 4.470 0.001 0.000 0.228 280 S C 1.779 176.512 174.600 0.221 0.000 1.014 280 S CA 0.398 58.726 58.200 0.213 0.000 0.950 280 S CB -0.394 62.943 63.200 0.228 0.000 0.784 280 S HN 0.371 nan 8.310 nan 0.000 0.504 281 L N 0.827 122.157 121.223 0.177 0.000 2.554 281 L HA 0.218 4.559 4.340 0.001 0.000 0.226 281 L C 1.475 178.436 176.870 0.152 0.000 1.137 281 L CA 0.685 55.614 54.840 0.149 0.000 0.863 281 L CB -0.340 41.782 42.059 0.104 0.000 0.985 281 L HN 0.347 nan 8.230 nan 0.000 0.451 282 E N 0.601 120.926 120.200 0.208 0.000 2.349 282 E HA -0.014 4.337 4.350 0.001 0.000 0.201 282 E C 1.445 178.232 176.600 0.312 0.000 1.087 282 E CA -0.271 56.289 56.400 0.267 0.000 1.128 282 E CB 0.242 30.166 29.700 0.373 0.000 1.188 282 E HN 0.426 nan 8.360 nan 0.000 0.445 283 R N -0.515 120.135 120.500 0.250 0.000 2.159 283 R HA -0.180 4.160 4.340 0.001 0.000 0.237 283 R C 1.630 178.021 176.300 0.152 0.000 1.131 283 R CA 1.708 57.938 56.100 0.217 0.000 0.982 283 R CB -1.016 29.387 30.300 0.172 0.000 0.868 283 R HN 0.157 nan 8.270 nan 0.000 0.453 284 D N 2.559 123.032 120.400 0.121 0.000 2.116 284 D HA -0.064 4.576 4.640 0.001 0.000 0.193 284 D C 0.768 177.091 176.300 0.038 0.000 0.998 284 D CA 1.188 55.230 54.000 0.070 0.000 0.836 284 D CB -0.292 40.542 40.800 0.058 0.000 0.951 284 D HN 0.093 nan 8.370 nan 0.000 0.449 285 L N 0.823 122.074 121.223 0.046 0.000 2.601 285 L HA 0.427 4.768 4.340 0.001 0.000 0.277 285 L C 1.044 177.832 176.870 -0.137 0.000 1.219 285 L CA 0.036 54.828 54.840 -0.079 0.000 0.915 285 L CB -0.346 41.660 42.059 -0.088 0.000 1.160 285 L HN 0.457 nan 8.230 nan 0.000 0.494 286 K N 4.619 124.876 120.400 -0.238 0.000 2.211 286 K HA 0.561 4.882 4.320 0.001 0.000 0.275 286 K C -0.808 175.529 176.600 -0.438 0.000 1.024 286 K CA -0.295 55.860 56.287 -0.219 0.000 0.887 286 K CB 0.280 32.687 32.500 -0.155 0.000 1.084 286 K HN 0.336 nan 8.250 nan 0.000 0.463 287 F N 1.313 121.038 119.950 -0.374 0.000 2.443 287 F HA 0.266 4.794 4.527 0.001 0.000 0.335 287 F C 0.571 175.942 175.800 -0.715 0.000 1.104 287 F CA -0.739 56.941 58.000 -0.534 0.000 1.013 287 F CB 2.260 40.866 39.000 -0.656 0.000 1.136 287 F HN 0.652 nan 8.300 nan 0.000 0.470 288 D N 2.615 122.837 120.400 -0.296 0.000 2.422 288 D HA 0.087 4.727 4.640 0.001 0.000 0.227 288 D C 0.102 176.296 176.300 -0.177 0.000 1.190 288 D CA 0.111 53.974 54.000 -0.228 0.000 0.905 288 D CB 0.172 40.916 40.800 -0.094 0.000 1.034 288 D HN 0.326 nan 8.370 nan 0.000 0.507 289 Y N 1.777 122.100 120.300 0.037 0.000 2.511 289 Y HA 0.130 4.681 4.550 0.001 0.000 0.279 289 Y C 2.407 178.294 175.900 -0.021 0.000 1.157 289 Y CA 0.687 58.787 58.100 -0.000 0.000 1.300 289 Y CB -0.796 37.652 38.460 -0.019 0.000 1.052 289 Y HN 0.535 nan 8.280 nan 0.000 0.529 290 E N 0.642 120.905 120.200 0.105 0.000 2.077 290 E HA -0.092 4.259 4.350 0.001 0.000 0.193 290 E C 2.356 178.979 176.600 0.039 0.000 0.989 290 E CA 1.267 57.704 56.400 0.061 0.000 0.800 290 E CB -1.245 28.480 29.700 0.041 0.000 0.746 290 E HN 0.450 nan 8.360 nan 0.000 0.452 291 G N -0.087 108.755 108.800 0.069 0.000 3.088 291 G HA2 0.323 4.284 3.960 0.001 0.000 0.212 291 G HA3 0.323 4.284 3.960 0.001 0.000 0.212 291 G C 0.573 175.430 174.900 -0.071 0.000 1.173 291 G CA -0.187 44.971 45.100 0.098 0.000 0.779 291 G HN 0.473 nan 8.290 nan 0.000 0.540 292 I N 1.891 122.288 120.570 -0.288 0.000 2.329 292 I HA 0.139 4.310 4.170 0.001 0.000 0.295 292 I C 0.066 175.682 176.117 -0.835 0.000 1.109 292 I CA 0.042 60.831 61.300 -0.851 0.000 1.297 292 I CB 0.845 38.590 38.000 -0.425 0.000 1.433 292 I HN -0.061 nan 8.210 nan 0.000 0.509 293 L N 7.690 128.107 121.223 -1.343 0.000 2.719 293 L HA 0.361 4.702 4.340 0.001 0.000 0.236 293 L C -0.437 176.117 176.870 -0.526 0.000 1.285 293 L CA -0.282 54.145 54.840 -0.688 0.000 1.222 293 L CB -0.090 41.748 42.059 -0.367 0.000 1.493 293 L HN 0.324 nan 8.230 nan 0.000 0.415 294 V N 1.194 120.881 119.914 -0.378 0.000 2.540 294 V HA 0.395 4.516 4.120 0.001 0.000 0.302 294 V C -2.135 173.972 176.094 0.022 0.000 1.035 294 V CA -1.962 60.276 62.300 -0.103 0.000 0.873 294 V CB 2.280 34.071 31.823 -0.053 0.000 0.992 294 V HN 0.257 nan 8.190 nan 0.000 0.428 295 P HA 0.158 nan 4.420 nan 0.000 0.262 295 P C -0.495 177.047 177.300 0.403 0.000 1.182 295 P CA 0.517 63.776 63.100 0.265 0.000 0.761 295 P CB 0.267 32.134 31.700 0.278 0.000 0.795 296 T N 4.080 118.802 114.554 0.280 0.000 2.886 296 T HA 0.588 4.939 4.350 0.001 0.000 0.292 296 T C -0.481 174.092 174.700 -0.212 0.000 1.012 296 T CA -0.408 61.706 62.100 0.024 0.000 0.982 296 T CB 0.992 69.828 68.868 -0.054 0.000 1.018 296 T HN 0.255 nan 8.240 nan 0.000 0.451 297 I N 2.419 122.593 120.570 -0.660 0.000 2.465 297 I HA 0.762 4.933 4.170 0.001 0.000 0.291 297 I C -1.005 174.817 176.117 -0.491 0.000 1.014 297 I CA -0.860 59.979 61.300 -0.769 0.000 1.093 297 I CB 0.976 38.135 38.000 -1.401 0.000 1.267 297 I HN 0.774 nan 8.210 nan 0.000 0.431 298 A N 7.174 129.733 122.820 -0.436 0.000 2.335 298 A HA 0.707 5.028 4.320 0.001 0.000 0.304 298 A C -1.533 175.851 177.584 -0.334 0.000 1.118 298 A CA -0.332 51.546 52.037 -0.265 0.000 0.757 298 A CB 0.595 19.475 19.000 -0.199 0.000 1.188 298 A HN 0.578 nan 8.150 nan 0.000 0.460 299 F N 1.704 121.559 119.950 -0.159 0.000 2.420 299 F HA 0.568 5.096 4.527 0.002 0.000 0.342 299 F C 0.182 175.949 175.800 -0.056 0.000 1.113 299 F CA -0.519 57.404 58.000 -0.128 0.000 1.059 299 F CB 2.164 41.073 39.000 -0.152 0.000 1.128 299 F HN 0.259 nan 8.300 nan 0.000 0.475 300 V N 2.521 122.509 119.914 0.123 0.000 2.483 300 V HA 0.334 4.455 4.120 0.001 0.000 0.297 300 V C -0.471 175.711 176.094 0.146 0.000 1.027 300 V CA -1.097 61.304 62.300 0.168 0.000 0.855 300 V CB 1.817 33.712 31.823 0.119 0.000 0.995 300 V HN 0.822 nan 8.190 nan 0.000 0.424 301 S N 2.373 118.215 115.700 0.236 0.000 2.549 301 S HA 0.187 4.658 4.470 0.001 0.000 0.279 301 S C 0.930 175.643 174.600 0.188 0.000 1.321 301 S CA -0.157 58.179 58.200 0.226 0.000 1.054 301 S CB 1.252 64.659 63.200 0.344 0.000 0.899 301 S HN 0.861 nan 8.310 nan 0.000 0.497 302 E N 2.554 122.848 120.200 0.156 0.000 2.110 302 E HA -0.157 4.193 4.350 0.001 0.000 0.193 302 E C 1.659 178.326 176.600 0.110 0.000 0.988 302 E CA 0.937 57.406 56.400 0.114 0.000 0.804 302 E CB 0.030 29.796 29.700 0.111 0.000 0.745 302 E HN 0.729 nan 8.360 nan 0.000 0.458 303 R N -1.462 119.131 120.500 0.156 0.000 2.317 303 R HA 0.077 4.418 4.340 0.001 0.000 0.208 303 R C 0.866 177.277 176.300 0.184 0.000 0.914 303 R CA 0.258 56.434 56.100 0.127 0.000 1.060 303 R CB 0.334 30.698 30.300 0.108 0.000 1.015 303 R HN 0.229 nan 8.270 nan 0.000 0.498 304 F N -1.792 118.168 119.950 0.016 0.000 1.890 304 F HA 0.253 4.781 4.527 0.002 0.000 0.261 304 F C 1.870 177.594 175.800 -0.127 0.000 1.066 304 F CA 0.369 58.342 58.000 -0.046 0.000 1.235 304 F CB -0.307 38.712 39.000 0.032 0.000 1.548 304 F HN -0.132 nan 8.300 nan 0.000 0.593 305 G N 2.330 111.194 108.800 0.108 0.000 2.408 305 G HA2 -0.158 3.803 3.960 0.001 0.000 0.217 305 G HA3 -0.158 3.803 3.960 0.001 0.000 0.217 305 G C 1.593 176.444 174.900 -0.081 0.000 1.150 305 G CA 1.262 46.367 45.100 0.008 0.000 0.776 305 G HN 0.590 nan 8.290 nan 0.000 0.542 306 I N -1.493 119.068 120.570 -0.014 0.000 2.361 306 I HA -0.143 4.028 4.170 0.001 0.000 0.251 306 I C 2.408 178.456 176.117 -0.115 0.000 1.133 306 I CA 1.420 62.704 61.300 -0.028 0.000 1.413 306 I CB -0.441 37.556 38.000 -0.004 0.000 1.073 306 I HN 0.172 nan 8.210 nan 0.000 0.424 307 Q N 0.884 120.563 119.800 -0.202 0.000 2.172 307 Q HA 0.021 4.362 4.340 0.001 0.000 0.200 307 Q C 2.307 178.112 176.000 -0.324 0.000 0.964 307 Q CA 1.496 57.155 55.803 -0.240 0.000 0.855 307 Q CB 0.222 28.801 28.738 -0.265 0.000 0.918 307 Q HN 0.692 nan 8.270 nan 0.000 0.444 308 I N -0.795 119.468 120.570 -0.512 0.000 3.445 308 I HA 0.093 4.263 4.170 0.001 0.000 0.288 308 I C -0.421 175.428 176.117 -0.447 0.000 1.198 308 I CA -0.025 60.896 61.300 -0.632 0.000 1.417 308 I CB 0.737 38.037 38.000 -1.167 0.000 1.205 308 I HN -0.069 nan 8.210 nan 0.000 0.448 309 F N 1.855 121.721 119.950 -0.140 0.000 2.385 309 F HA 0.281 4.809 4.527 0.001 0.000 0.336 309 F C 0.211 175.967 175.800 -0.074 0.000 1.100 309 F CA -1.055 56.895 58.000 -0.083 0.000 1.116 309 F CB 0.346 39.321 39.000 -0.042 0.000 1.166 309 F HN -0.078 nan 8.300 nan 0.000 0.511 310 D N 1.545 122.026 120.400 0.135 0.000 2.396 310 D HA 0.354 4.994 4.640 0.001 0.000 0.225 310 D C 0.855 177.160 176.300 0.009 0.000 1.121 310 D CA 0.089 54.114 54.000 0.042 0.000 0.853 310 D CB 1.351 42.168 40.800 0.028 0.000 1.043 310 D HN 0.675 nan 8.370 nan 0.000 0.500 311 S N 3.300 119.000 115.700 -0.001 0.000 2.436 311 S HA -0.060 4.411 4.470 0.001 0.000 0.228 311 S C 1.953 176.531 174.600 -0.037 0.000 1.014 311 S CA 1.456 59.640 58.200 -0.026 0.000 0.950 311 S CB -0.395 62.791 63.200 -0.024 0.000 0.784 311 S HN 0.525 nan 8.310 nan 0.000 0.504 312 K N 0.508 120.894 120.400 -0.023 0.000 2.209 312 K HA 0.316 4.637 4.320 0.001 0.000 0.204 312 K C 2.087 178.675 176.600 -0.020 0.000 1.048 312 K CA 1.581 57.857 56.287 -0.018 0.000 0.940 312 K CB -1.748 30.748 32.500 -0.006 0.000 0.729 312 K HN 1.114 nan 8.250 nan 0.000 0.451 313 I N 0.329 120.879 120.570 -0.033 0.000 3.684 313 I HA 0.430 4.601 4.170 0.001 0.000 0.304 313 I C 1.137 177.195 176.117 -0.099 0.000 1.278 313 I CA 0.016 61.296 61.300 -0.034 0.000 1.272 313 I CB -0.837 37.138 38.000 -0.042 0.000 1.029 313 I HN 0.367 nan 8.210 nan 0.000 0.458 314 L N 0.465 121.621 121.223 -0.111 0.000 2.453 314 L HA 0.415 4.756 4.340 0.001 0.000 0.261 314 L C -1.796 175.019 176.870 -0.091 0.000 1.179 314 L CA -1.780 52.981 54.840 -0.132 0.000 0.813 314 L CB 0.073 42.055 42.059 -0.128 0.000 1.110 314 L HN 0.102 nan 8.230 nan 0.000 0.466 315 P HA -0.008 nan 4.420 nan 0.000 0.267 315 P C 0.381 177.641 177.300 -0.066 0.000 1.201 315 P CA 0.372 63.416 63.100 -0.093 0.000 0.775 315 P CB 0.547 32.178 31.700 -0.115 0.000 0.854 316 S N 1.768 117.434 115.700 -0.057 0.000 2.382 316 S HA -0.237 4.234 4.470 0.001 0.000 0.228 316 S C 1.647 176.232 174.600 -0.025 0.000 1.027 316 S CA 2.038 60.216 58.200 -0.036 0.000 0.991 316 S CB -1.264 61.919 63.200 -0.028 0.000 0.823 316 S HN 0.508 nan 8.310 nan 0.000 0.469 317 N N 1.731 120.419 118.700 -0.019 0.000 2.132 317 N HA -0.063 4.678 4.740 0.001 0.000 0.191 317 N C 0.391 175.908 175.510 0.011 0.000 1.015 317 N CA 1.012 54.069 53.050 0.012 0.000 0.864 317 N CB -0.447 38.066 38.487 0.042 0.000 1.006 317 N HN 0.345 nan 8.380 nan 0.000 0.430 318 S N 1.022 116.710 115.700 -0.021 0.000 2.784 318 S HA -0.122 4.349 4.470 0.001 0.000 0.322 318 S C 0.297 174.859 174.600 -0.064 0.000 1.234 318 S CA 0.231 58.400 58.200 -0.052 0.000 1.064 318 S CB 0.104 63.252 63.200 -0.088 0.000 0.787 318 S HN 0.254 nan 8.310 nan 0.000 0.506 319 E N 3.319 123.466 120.200 -0.088 0.000 2.167 319 E HA 0.240 4.591 4.350 0.001 0.000 0.284 319 E C -0.698 175.764 176.600 -0.231 0.000 1.016 319 E CA -0.668 55.659 56.400 -0.122 0.000 0.817 319 E CB 0.360 30.009 29.700 -0.084 0.000 1.080 319 E HN 0.383 nan 8.360 nan 0.000 0.397 320 I N 6.054 126.506 120.570 -0.197 0.000 2.321 320 I HA 0.278 4.449 4.170 0.001 0.000 0.291 320 I C -0.134 175.829 176.117 -0.256 0.000 0.998 320 I CA -0.845 60.322 61.300 -0.222 0.000 1.227 320 I CB 0.774 38.696 38.000 -0.132 0.000 1.368 320 I HN 0.529 nan 8.210 nan 0.000 0.466 321 I N 6.886 127.226 120.570 -0.383 0.000 2.330 321 I HA 0.265 4.436 4.170 0.001 0.000 0.289 321 I C -0.148 175.863 176.117 -0.176 0.000 1.001 321 I CA -0.811 60.282 61.300 -0.345 0.000 1.193 321 I CB 1.621 39.235 38.000 -0.643 0.000 1.345 321 I HN 0.353 nan 8.210 nan 0.000 0.461 322 L N 8.116 129.278 121.223 -0.103 0.000 2.276 322 L HA 0.393 4.734 4.340 0.001 0.000 0.286 322 L C -0.598 176.233 176.870 -0.063 0.000 1.061 322 L CA 0.054 54.864 54.840 -0.052 0.000 0.807 322 L CB 0.698 42.740 42.059 -0.030 0.000 1.177 322 L HN 0.412 nan 8.230 nan 0.000 0.429 323 L N 5.769 126.938 121.223 -0.089 0.000 2.288 323 L HA 0.294 4.634 4.340 0.001 0.000 0.283 323 L C 0.157 177.004 176.870 -0.038 0.000 1.072 323 L CA -0.604 54.083 54.840 -0.255 0.000 0.862 323 L CB 0.312 41.967 42.059 -0.674 0.000 1.245 323 L HN 0.466 nan 8.230 nan 0.000 0.432 324 K N 1.577 122.011 120.400 0.057 0.000 2.412 324 K HA 0.346 4.667 4.320 0.001 0.000 0.281 324 K C 1.127 177.913 176.600 0.310 0.000 1.027 324 K CA 0.521 56.895 56.287 0.145 0.000 0.989 324 K CB 0.873 33.426 32.500 0.089 0.000 0.935 324 K HN 0.943 nan 8.250 nan 0.000 0.475 325 G N 1.279 110.228 108.800 0.248 0.000 2.225 325 G HA2 -0.279 3.682 3.960 0.001 0.000 0.254 325 G HA3 -0.279 3.682 3.960 0.001 0.000 0.254 325 G C -0.085 174.938 174.900 0.206 0.000 0.988 325 G CA 0.131 45.364 45.100 0.222 0.000 0.625 325 G HN 0.608 nan 8.290 nan 0.000 0.527 326 Y N 1.855 122.176 120.300 0.036 0.000 2.377 326 Y HA 0.498 5.049 4.550 0.002 0.000 0.330 326 Y C 1.424 177.347 175.900 0.039 0.000 1.108 326 Y CA 0.208 58.307 58.100 -0.002 0.000 1.308 326 Y CB 1.054 39.508 38.460 -0.010 0.000 1.216 326 Y HN 0.301 nan 8.280 nan 0.000 0.518 327 G N 0.945 109.796 108.800 0.085 0.000 2.580 327 G HA2 0.023 3.984 3.960 0.001 0.000 0.278 327 G HA3 0.023 3.984 3.960 0.001 0.000 0.278 327 G C 0.575 175.553 174.900 0.130 0.000 1.212 327 G CA -0.203 44.966 45.100 0.115 0.000 0.939 327 G HN 0.824 nan 8.290 nan 0.000 0.513 328 H N -0.216 118.837 119.070 -0.028 0.000 2.289 328 H HA -0.068 4.488 4.556 0.001 0.000 0.296 328 H C 2.472 177.711 175.328 -0.150 0.000 1.091 328 H CA 1.926 57.908 56.048 -0.110 0.000 1.274 328 H CB -0.180 29.290 29.762 -0.487 0.000 1.364 328 H HN 0.232 nan 8.280 nan 0.000 0.490 329 L N 0.012 121.154 121.223 -0.136 0.000 2.376 329 L HA -0.097 4.244 4.340 0.001 0.000 0.219 329 L C 1.728 178.460 176.870 -0.229 0.000 1.133 329 L CA 0.801 55.552 54.840 -0.148 0.000 0.816 329 L CB -0.249 41.757 42.059 -0.089 0.000 0.933 329 L HN 0.310 nan 8.230 nan 0.000 0.449 330 D N 0.031 120.286 120.400 -0.242 0.000 2.263 330 D HA -0.122 4.519 4.640 0.001 0.000 0.208 330 D C 2.256 178.439 176.300 -0.195 0.000 0.971 330 D CA 0.980 54.784 54.000 -0.327 0.000 0.867 330 D CB 0.148 40.574 40.800 -0.624 0.000 0.929 330 D HN 0.191 nan 8.370 nan 0.000 0.492 331 V N 0.547 120.290 119.914 -0.285 0.000 2.594 331 V HA -0.235 3.886 4.120 0.001 0.000 0.253 331 V C 1.474 177.247 176.094 -0.534 0.000 1.069 331 V CA 1.404 63.425 62.300 -0.465 0.000 1.082 331 V CB -0.621 30.719 31.823 -0.805 0.000 0.680 331 V HN 0.220 nan 8.190 nan 0.000 0.469 332 Y N -0.944 119.287 120.300 -0.115 0.000 2.444 332 Y HA 0.463 5.014 4.550 0.001 0.000 0.249 332 Y C 0.944 176.760 175.900 -0.139 0.000 1.134 332 Y CA 0.095 58.109 58.100 -0.143 0.000 1.261 332 Y CB 0.335 38.701 38.460 -0.156 0.000 1.143 332 Y HN 0.200 nan 8.280 nan 0.000 0.523 333 T N -1.136 113.382 114.554 -0.060 0.000 2.739 333 T HA 0.572 4.922 4.350 0.001 0.000 0.303 333 T C -0.729 173.882 174.700 -0.147 0.000 1.389 333 T CA -0.012 62.033 62.100 -0.092 0.000 1.001 333 T CB 1.292 70.106 68.868 -0.090 0.000 1.436 333 T HN 0.669 nan 8.240 nan 0.000 0.500 334 G N 1.532 110.245 108.800 -0.145 0.000 2.712 334 G HA2 -0.053 3.908 3.960 0.001 0.000 0.686 334 G HA3 -0.053 3.908 3.960 0.001 0.000 0.686 334 G C 0.360 175.173 174.900 -0.145 0.000 1.181 334 G CA 0.579 45.580 45.100 -0.165 0.000 0.762 334 G HN 1.104 nan 8.290 nan 0.000 0.641 335 E N 0.366 120.491 120.200 -0.126 0.000 2.204 335 E HA -0.184 4.167 4.350 0.001 0.000 0.195 335 E C 1.628 178.184 176.600 -0.074 0.000 0.990 335 E CA 1.559 57.901 56.400 -0.097 0.000 0.821 335 E CB -0.171 29.486 29.700 -0.071 0.000 0.750 335 E HN 0.588 nan 8.360 nan 0.000 0.477 336 N N 0.833 119.479 118.700 -0.090 0.000 2.463 336 N HA -0.083 4.658 4.740 0.001 0.000 0.181 336 N C 1.655 177.184 175.510 0.032 0.000 1.078 336 N CA 0.858 53.896 53.050 -0.020 0.000 0.902 336 N CB 0.195 38.595 38.487 -0.145 0.000 0.970 336 N HN 0.297 nan 8.380 nan 0.000 0.451 337 S N 0.621 116.302 115.700 -0.033 0.000 2.423 337 S HA -0.166 4.304 4.470 0.001 0.000 0.231 337 S C 1.781 176.302 174.600 -0.132 0.000 1.014 337 S CA 0.715 58.900 58.200 -0.024 0.000 0.965 337 S CB -0.129 63.024 63.200 -0.079 0.000 0.785 337 S HN 0.353 nan 8.310 nan 0.000 0.495 338 E N 1.802 121.908 120.200 -0.157 0.000 2.038 338 E HA -0.257 4.094 4.350 0.001 0.000 0.195 338 E C 2.169 178.666 176.600 -0.172 0.000 1.000 338 E CA 1.487 57.739 56.400 -0.247 0.000 0.803 338 E CB -0.237 29.363 29.700 -0.168 0.000 0.750 338 E HN 0.699 nan 8.360 nan 0.000 0.448 339 K N -0.065 120.310 120.400 -0.042 0.000 2.025 339 K HA -0.160 4.161 4.320 0.001 0.000 0.207 339 K C 1.489 178.103 176.600 0.024 0.000 1.049 339 K CA 1.884 58.183 56.287 0.019 0.000 0.933 339 K CB 0.076 32.624 32.500 0.079 0.000 0.714 339 K HN 0.092 nan 8.250 nan 0.000 0.438 340 D N -0.349 120.073 120.400 0.037 0.000 2.271 340 D HA -0.035 4.606 4.640 0.001 0.000 0.206 340 D C 1.702 177.982 176.300 -0.032 0.000 0.967 340 D CA 0.724 54.743 54.000 0.032 0.000 0.867 340 D CB 0.605 41.437 40.800 0.053 0.000 0.960 340 D HN 0.112 nan 8.370 nan 0.000 0.509 341 V N 0.580 120.395 119.914 -0.164 0.000 3.134 341 V HA 0.015 4.136 4.120 0.001 0.000 0.222 341 V C 1.766 177.633 176.094 -0.379 0.000 1.247 341 V CA 0.168 62.207 62.300 -0.434 0.000 1.281 341 V CB -0.232 31.250 31.823 -0.569 0.000 1.169 341 V HN -0.062 nan 8.190 nan 0.000 0.512 342 N N 1.871 120.335 118.700 -0.394 0.000 2.084 342 N HA -0.143 4.598 4.740 0.001 0.000 0.190 342 N C 2.069 177.342 175.510 -0.395 0.000 1.030 342 N CA 2.033 54.771 53.050 -0.520 0.000 0.849 342 N CB -0.563 37.388 38.487 -0.894 0.000 1.012 342 N HN 0.599 nan 8.380 nan 0.000 0.423 343 S N 0.206 115.714 115.700 -0.320 0.000 2.419 343 S HA -0.042 4.429 4.470 0.001 0.000 0.233 343 S C 2.112 176.788 174.600 0.126 0.000 1.016 343 S CA 0.877 59.112 58.200 0.059 0.000 0.974 343 S CB -0.644 62.612 63.200 0.095 0.000 0.786 343 S HN 0.062 nan 8.310 nan 0.000 0.492 344 V N 1.485 121.459 119.914 0.100 0.000 2.379 344 V HA -0.064 4.057 4.120 0.001 0.000 0.245 344 V C 2.638 178.896 176.094 0.274 0.000 1.044 344 V CA 1.278 63.700 62.300 0.204 0.000 1.036 344 V CB -0.746 31.251 31.823 0.290 0.000 0.664 344 V HN 0.437 nan 8.190 nan 0.000 0.453 345 V N -0.060 119.986 119.914 0.220 0.000 2.343 345 V HA -0.255 3.866 4.120 0.001 0.000 0.247 345 V C 2.416 178.637 176.094 0.211 0.000 1.051 345 V CA 2.107 64.528 62.300 0.203 0.000 1.036 345 V CB -0.593 31.243 31.823 0.022 0.000 0.654 345 V HN 0.497 nan 8.190 nan 0.000 0.451 346 L N 0.438 121.775 121.223 0.190 0.000 2.042 346 L HA -0.201 4.139 4.340 0.001 0.000 0.210 346 L C 2.463 179.452 176.870 0.199 0.000 1.076 346 L CA 2.312 57.273 54.840 0.201 0.000 0.749 346 L CB -0.750 41.505 42.059 0.326 0.000 0.893 346 L HN 0.297 nan 8.230 nan 0.000 0.432 347 K N -1.713 118.813 120.400 0.209 0.000 2.057 347 K HA -0.269 4.051 4.320 0.001 0.000 0.207 347 K C 2.156 178.861 176.600 0.174 0.000 1.049 347 K CA 1.764 58.154 56.287 0.172 0.000 0.931 347 K CB -0.586 32.010 32.500 0.160 0.000 0.714 347 K HN 0.472 nan 8.250 nan 0.000 0.440 348 W N 1.664 122.986 121.300 0.036 0.000 2.335 348 W HA -0.193 4.467 4.660 0.001 0.000 0.311 348 W C 1.506 178.015 176.519 -0.017 0.000 1.213 348 W CA 1.548 58.899 57.345 0.010 0.000 1.274 348 W CB -0.307 29.158 29.460 0.008 0.000 1.148 348 W HN 0.021 nan 8.180 nan 0.000 0.498 349 L N 0.806 122.076 121.223 0.077 0.000 2.079 349 L HA -0.289 4.051 4.340 0.001 0.000 0.210 349 L C 2.880 179.685 176.870 -0.108 0.000 1.081 349 L CA 1.905 56.618 54.840 -0.210 0.000 0.752 349 L CB -1.268 40.652 42.059 -0.232 0.000 0.896 349 L HN 0.160 nan 8.230 nan 0.000 0.433 350 S N -0.935 114.775 115.700 0.015 0.000 2.423 350 S HA -0.216 4.255 4.470 0.001 0.000 0.231 350 S C 1.811 176.388 174.600 -0.038 0.000 1.014 350 S CA 0.849 59.072 58.200 0.037 0.000 0.965 350 S CB -0.265 62.978 63.200 0.071 0.000 0.785 350 S HN 0.508 nan 8.310 nan 0.000 0.495 351 Q N 0.028 119.754 119.800 -0.123 0.000 2.435 351 Q HA 0.106 4.447 4.340 0.001 0.000 0.207 351 Q C 1.954 177.828 176.000 -0.209 0.000 0.956 351 Q CA 0.689 56.398 55.803 -0.156 0.000 0.917 351 Q CB 0.007 28.635 28.738 -0.184 0.000 0.997 351 Q HN 0.570 nan 8.270 nan 0.000 0.497 352 Q N -0.453 119.182 119.800 -0.275 0.000 2.354 352 Q HA 0.048 4.389 4.340 0.001 0.000 0.203 352 Q C 1.251 177.230 176.000 -0.035 0.000 0.933 352 Q CA 0.691 56.371 55.803 -0.204 0.000 0.901 352 Q CB -0.202 28.393 28.738 -0.239 0.000 1.007 352 Q HN 0.302 nan 8.270 nan 0.000 0.495 353 R N 0.000 120.499 120.500 -0.002 0.000 2.786 353 R HA 0.000 4.341 4.340 0.001 0.000 0.208 353 R CA 0.000 56.122 56.100 0.037 0.000 0.921 353 R CB 0.000 30.336 30.300 0.060 0.000 0.687 353 R HN 0.000 nan 8.270 nan 0.000 0.535